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-rw-r--r--DESCRIPTION2
-rw-r--r--docs/authors.html54
-rw-r--r--docs/docsearch.css148
-rw-r--r--docs/docsearch.js85
-rw-r--r--docs/index.html82
-rw-r--r--docs/jquery.sticky-kit.min.js9
-rw-r--r--docs/pkgdown.css60
-rw-r--r--docs/pkgdown.js165
-rw-r--r--docs/pkgdown.yml5
-rw-r--r--docs/reference/chent-1.pngbin34969 -> 34374 bytes
-rw-r--r--docs/reference/chent-22.pngbin12574 -> 0 bytes
-rw-r--r--docs/reference/chent.html81
-rw-r--r--docs/reference/draw_svg.chent.html60
-rw-r--r--docs/reference/index.html180
-rw-r--r--docs/reference/pai.html58
-rw-r--r--docs/reference/plot.chent-1.pngbin34969 -> 34374 bytes
-rw-r--r--docs/reference/plot.chent-11.pngbin12574 -> 0 bytes
-rw-r--r--docs/reference/plot.chent.html68
-rw-r--r--docs/reference/pp.html56
-rw-r--r--docs/reference/print.chent.html60
-rw-r--r--docs/reference/print.pai.html60
21 files changed, 880 insertions, 353 deletions
diff --git a/DESCRIPTION b/DESCRIPTION
index 2722c19..f45a6c3 100644
--- a/DESCRIPTION
+++ b/DESCRIPTION
@@ -27,5 +27,5 @@ LazyLoad: yes
LazyData: yes
Encoding: UTF-8
VignetteBuilder: knitr
-URL: http://cgit.jrwb.de/chents
+URL: https://github.com/jranke/chents
RoxygenNote: 6.1.1
diff --git a/docs/authors.html b/docs/authors.html
index 7e1fe6b..5ac526d 100644
--- a/docs/authors.html
+++ b/docs/authors.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,27 +9,34 @@
<title>Authors • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="pkgdown.css" rel="stylesheet">
-<script src="jquery.sticky-kit.min.js"></script>
<script src="pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="Authors" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -45,13 +52,18 @@
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -66,8 +78,14 @@
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -75,8 +93,8 @@
</header>
- <div class="row">
- <div class="contents col-md-12">
+<div class="row">
+ <div class="contents col-md-9">
<div class="page-header">
<h1>Authors</h1>
</div>
@@ -99,11 +117,13 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+
diff --git a/docs/docsearch.css b/docs/docsearch.css
new file mode 100644
index 0000000..e5f1fe1
--- /dev/null
+++ b/docs/docsearch.css
@@ -0,0 +1,148 @@
+/* Docsearch -------------------------------------------------------------- */
+/*
+ Source: https://github.com/algolia/docsearch/
+ License: MIT
+*/
+
+.algolia-autocomplete {
+ display: block;
+ -webkit-box-flex: 1;
+ -ms-flex: 1;
+ flex: 1
+}
+
+.algolia-autocomplete .ds-dropdown-menu {
+ width: 100%;
+ min-width: none;
+ max-width: none;
+ padding: .75rem 0;
+ background-color: #fff;
+ background-clip: padding-box;
+ border: 1px solid rgba(0, 0, 0, .1);
+ box-shadow: 0 .5rem 1rem rgba(0, 0, 0, .175);
+}
+
+@media (min-width:768px) {
+ .algolia-autocomplete .ds-dropdown-menu {
+ width: 175%
+ }
+}
+
+.algolia-autocomplete .ds-dropdown-menu::before {
+ display: none
+}
+
+.algolia-autocomplete .ds-dropdown-menu [class^=ds-dataset-] {
+ padding: 0;
+ background-color: rgb(255,255,255);
+ border: 0;
+ max-height: 80vh;
+}
+
+.algolia-autocomplete .ds-dropdown-menu .ds-suggestions {
+ margin-top: 0
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion {
+ padding: 0;
+ overflow: visible
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion--category-header {
+ padding: .125rem 1rem;
+ margin-top: 0;
+ font-size: 1.3em;
+ font-weight: 500;
+ color: #00008B;
+ border-bottom: 0
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion--wrapper {
+ float: none;
+ padding-top: 0
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion--subcategory-column {
+ float: none;
+ width: auto;
+ padding: 0;
+ text-align: left
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion--content {
+ float: none;
+ width: auto;
+ padding: 0
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion--content::before {
+ display: none
+}
+
+.algolia-autocomplete .ds-suggestion:not(:first-child) .algolia-docsearch-suggestion--category-header {
+ padding-top: .75rem;
+ margin-top: .75rem;
+ border-top: 1px solid rgba(0, 0, 0, .1)
+}
+
+.algolia-autocomplete .ds-suggestion .algolia-docsearch-suggestion--subcategory-column {
+ display: block;
+ padding: .1rem 1rem;
+ margin-bottom: 0.1;
+ font-size: 1.0em;
+ font-weight: 400
+ /* display: none */
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion--title {
+ display: block;
+ padding: .25rem 1rem;
+ margin-bottom: 0;
+ font-size: 0.9em;
+ font-weight: 400
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion--text {
+ padding: 0 1rem .5rem;
+ margin-top: -.25rem;
+ font-size: 0.8em;
+ font-weight: 400;
+ line-height: 1.25
+}
+
+.algolia-autocomplete .algolia-docsearch-footer {
+ width: 110px;
+ height: 20px;
+ z-index: 3;
+ margin-top: 10.66667px;
+ float: right;
+ font-size: 0;
+ line-height: 0;
+}
+
+.algolia-autocomplete .algolia-docsearch-footer--logo {
+ background-image: url("data:image/svg+xml;utf8,<svg viewBox='0 0 130 18' xmlns='http://www.w3.org/2000/svg'><defs><linearGradient x1='-36.868%' y1='134.936%' x2='129.432%' y2='-27.7%' id='a'><stop stop-color='%2300AEFF' offset='0%'/><stop stop-color='%233369E7' offset='100%'/></linearGradient></defs><g fill='none' fill-rule='evenodd'><path d='M59.399.022h13.299a2.372 2.372 0 0 1 2.377 2.364V15.62a2.372 2.372 0 0 1-2.377 2.364H59.399a2.372 2.372 0 0 1-2.377-2.364V2.381A2.368 2.368 0 0 1 59.399.022z' fill='url(%23a)'/><path d='M66.257 4.56c-2.815 0-5.1 2.272-5.1 5.078 0 2.806 2.284 5.072 5.1 5.072 2.815 0 5.1-2.272 5.1-5.078 0-2.806-2.279-5.072-5.1-5.072zm0 8.652c-1.983 0-3.593-1.602-3.593-3.574 0-1.972 1.61-3.574 3.593-3.574 1.983 0 3.593 1.602 3.593 3.574a3.582 3.582 0 0 1-3.593 3.574zm0-6.418v2.664c0 .076.082.131.153.093l2.377-1.226c.055-.027.071-.093.044-.147a2.96 2.96 0 0 0-2.465-1.487c-.055 0-.11.044-.11.104l.001-.001zm-3.33-1.956l-.312-.311a.783.783 0 0 0-1.106 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+ background-size: 100%;
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+ transform: translate(-8px);
+}
+
+.algolia-autocomplete .algolia-docsearch-suggestion--highlight {
+ color: #FF8C00;
+ background: rgba(232, 189, 54, 0.1)
+}
+
+
+.algolia-autocomplete .algolia-docsearch-suggestion--text .algolia-docsearch-suggestion--highlight {
+ box-shadow: inset 0 -2px 0 0 rgba(105, 105, 105, .5)
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+.algolia-autocomplete .ds-suggestion.ds-cursor .algolia-docsearch-suggestion--content {
+ background-color: rgba(192, 192, 192, .15)
+}
diff --git a/docs/docsearch.js b/docs/docsearch.js
new file mode 100644
index 0000000..b35504c
--- /dev/null
+++ b/docs/docsearch.js
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+$(function() {
+
+ // register a handler to move the focus to the search bar
+ // upon pressing shift + "/" (i.e. "?")
+ $(document).on('keydown', function(e) {
+ if (e.shiftKey && e.keyCode == 191) {
+ e.preventDefault();
+ $("#search-input").focus();
+ }
+ });
+
+ $(document).ready(function() {
+ // do keyword highlighting
+ /* modified from https://jsfiddle.net/julmot/bL6bb5oo/ */
+ var mark = function() {
+
+ var referrer = document.URL ;
+ var paramKey = "q" ;
+
+ if (referrer.indexOf("?") !== -1) {
+ var qs = referrer.substr(referrer.indexOf('?') + 1);
+ var qs_noanchor = qs.split('#')[0];
+ var qsa = qs_noanchor.split('&');
+ var keyword = "";
+
+ for (var i = 0; i < qsa.length; i++) {
+ var currentParam = qsa[i].split('=');
+
+ if (currentParam.length !== 2) {
+ continue;
+ }
+
+ if (currentParam[0] == paramKey) {
+ keyword = decodeURIComponent(currentParam[1].replace(/\+/g, "%20"));
+ }
+ }
+
+ if (keyword !== "") {
+ $(".contents").unmark({
+ done: function() {
+ $(".contents").mark(keyword);
+ }
+ });
+ }
+ }
+ };
+
+ mark();
+ });
+});
+
+/* Search term highlighting ------------------------------*/
+
+function matchedWords(hit) {
+ var words = [];
+
+ var hierarchy = hit._highlightResult.hierarchy;
+ // loop to fetch from lvl0, lvl1, etc.
+ for (var idx in hierarchy) {
+ words = words.concat(hierarchy[idx].matchedWords);
+ }
+
+ var content = hit._highlightResult.content;
+ if (content) {
+ words = words.concat(content.matchedWords);
+ }
+
+ // return unique words
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+ return words_uniq;
+}
+
+function updateHitURL(hit) {
+
+ var words = matchedWords(hit);
+ var url = "";
+
+ if (hit.anchor) {
+ url = hit.url_without_anchor + '?q=' + escape(words.join(" ")) + '#' + hit.anchor;
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+ url = hit.url + '?q=' + escape(words.join(" "));
+ }
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+ return url;
+}
diff --git a/docs/index.html b/docs/index.html
index f16ddf7..5e6442f 100644
--- a/docs/index.html
+++ b/docs/index.html
@@ -1,15 +1,15 @@
<!DOCTYPE html>
-<!-- Generated by pkgdown: do not edit by hand --><html>
+<!-- Generated by pkgdown: do not edit by hand --><html lang="en">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>Chemical Entities as R Objects • chents</title>
-<!-- jquery --><script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script><!-- Bootstrap --><link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
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-<!-- clipboard.js --><script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script><!-- pkgdown --><link href="pkgdown.css" rel="stylesheet">
-<script src="jquery.sticky-kit.min.js"></script><script src="pkgdown.js"></script><meta property="og:title" content="Chemical Entities as R Objects">
+<!-- jquery --><script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script><!-- Bootstrap --><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous">
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+<!-- clipboard.js --><script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script><!-- sticky kit --><script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script><!-- pkgdown --><link href="pkgdown.css" rel="stylesheet">
+<script src="pkgdown.js"></script><meta property="og:title" content="Chemical Entities as R Objects">
<meta property="og:description" content="Utilities for dealing with chemical entities and associated
data as R objects. If Python and RDKit (&gt; 2015.03) are installed and
configured for use with 'PythonInR', some basic chemoinformatics functions
@@ -17,7 +17,7 @@
structures in R graphics are available. For plotting, you need
grConvert (https://sjp.co.nz/projects/grconvert) which is not on CRAN.">
<meta name="twitter:card" content="summary">
-<!-- mathjax --><script src="https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script><!--[if lt IE 9]>
+<!-- mathjax --><script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script><script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script><!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
<script src="https://oss.maxcdn.com/respond/1.4.2/respond.min.js"></script>
<![endif]-->
@@ -27,13 +27,18 @@
<header><div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -46,7 +51,14 @@
<a href="reference/index.html">Reference</a>
</li>
</ul>
-<ul class="nav navbar-nav navbar-right"></ul>
+<ul class="nav navbar-nav navbar-right">
+<li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
+ </ul>
</div>
<!--/.nav-collapse -->
</div>
@@ -57,22 +69,22 @@
</header><div class="row">
<div class="contents col-md-9">
- <div id="chents" class="section level1">
+<div id="chents" class="section level1">
<div class="page-header"><h1 class="hasAnchor">
<a href="#chents" class="anchor"></a>chents</h1></div>
<p>The R package <strong>chents</strong> provides some utilities for working with chemical entities in R, made available under the GNU public license. This means:</p>
-<div class="sourceCode"><pre class="sourceCode R"><code class="sourceCode r">This program is free software:<span class="st"> </span>you can redistribute it and/or modify it under
-the terms of the GNU General Public License as published by the Free Software
-Foundation, either version <span class="dv">3</span> of the License, <span class="kw">or</span> (at your option) any later
-version.
-
-This program is distributed in the hope that it will be useful, but WITHOUT
-ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
-FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
-details.
-
-You should have received a copy of the GNU General Public License along with
-this program. If not, see &lt;http:<span class="er">//</span>www.gnu.org/licenses/<span class="er">&gt;</span></code></pre></div>
+<div class="sourceCode" id="cb1"><pre class="sourceCode R"><code class="sourceCode r"><a class="sourceLine" id="cb1-1" data-line-number="1">This program is free software<span class="op">:</span><span class="st"> </span>you can redistribute it and<span class="op">/</span>or modify it under</a>
+<a class="sourceLine" id="cb1-2" data-line-number="2">the terms of the GNU General Public License as published by the Free Software</a>
+<a class="sourceLine" id="cb1-3" data-line-number="3">Foundation, either version <span class="dv">3</span> of the License, <span class="kw">or</span> (at your option) any later</a>
+<a class="sourceLine" id="cb1-4" data-line-number="4">version.</a>
+<a class="sourceLine" id="cb1-5" data-line-number="5"></a>
+<a class="sourceLine" id="cb1-6" data-line-number="6">This program is distributed <span class="cf">in</span> the hope that it will be useful, but WITHOUT</a>
+<a class="sourceLine" id="cb1-7" data-line-number="7">ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS</a>
+<a class="sourceLine" id="cb1-8" data-line-number="8">FOR A PARTICULAR PURPOSE. See the GNU General Public License <span class="cf">for</span> more</a>
+<a class="sourceLine" id="cb1-9" data-line-number="9">details.</a>
+<a class="sourceLine" id="cb1-10" data-line-number="10"></a>
+<a class="sourceLine" id="cb1-11" data-line-number="11">You should have received a copy of the GNU General Public License along with</a>
+<a class="sourceLine" id="cb1-12" data-line-number="12">this program. If not, see <span class="op">&lt;</span>http<span class="op">:</span><span class="er">//</span>www.gnu.org<span class="op">/</span>licenses<span class="op">/</span><span class="er">&gt;</span></a></code></pre></div>
<div id="features" class="section level2">
<h2 class="hasAnchor">
<a href="#features" class="anchor"></a>Features</h2>
@@ -86,27 +98,41 @@ this program. If not, see &lt;http:<span class="er">//</span>www.gnu.org/license
</div>
</div>
- <div class="col-md-3" id="sidebar">
- <h2>License</h2>
-<p>GPL</p>
+ <div class="col-md-3 hidden-xs hidden-sm" id="sidebar">
+ <div class="links">
+<h2>Links</h2>
+<ul class="list-unstyled">
+<li>Browse source code at <br><a href="https://github.com/jranke/chents">https://​github.com/​jranke/​chents</a>
+</li>
+</ul>
+</div>
+<div class="license">
+<h2>License</h2>
+<ul class="list-unstyled">
+<li>GPL</li>
+</ul>
+</div>
+<div class="developers">
<h2>Developers</h2>
<ul class="list-unstyled">
<li>Johannes Ranke <br><small class="roles"> Author, maintainer, copyright holder </small> </li>
</ul>
</div>
-</div>
+ </div>
+</div>
<footer><div class="copyright">
<p>Developed by Johannes Ranke.</p>
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
diff --git a/docs/jquery.sticky-kit.min.js b/docs/jquery.sticky-kit.min.js
deleted file mode 100644
index e2a3c6d..0000000
--- a/docs/jquery.sticky-kit.min.js
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-h.detach()),b={position:"",width:"",top:""},a.css(b).removeClass(t).trigger("sticky_kit:unstick")),B&&(b=f.height(),u+q>b&&!v&&(c-=l,c=Math.max(b-u,c),c=Math.min(q,c),m&&a.css({top:c+"px"})))):e>F&&(m=!0,b={position:"fixed",top:c},b.width="border-box"===a.css("box-sizing")?a.outerWidth()+"px":a.width()+"px",a.css(b).addClass(t),null==p&&(a.after(h),"left"!==r&&"right"!==r||h.append(a)),a.trigger("sticky_kit:stick")),m&&w&&(null==k&&(k=e+u+c>C+n),!v&&k)))return v=!0,"static"===g.css("position")&&g.css({position:"relative"}),
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-y),b(document.body).on("sticky_kit:recalc",y),a.on("sticky_kit:detach",H),setTimeout(l,0)}};n=0;for(K=this.length;n<K;n++)d=this[n],J(b(d));return this}}).call(this);
diff --git a/docs/pkgdown.css b/docs/pkgdown.css
index 181fe63..c03fb08 100644
--- a/docs/pkgdown.css
+++ b/docs/pkgdown.css
@@ -1,13 +1,32 @@
-/* Sticker footer */
+/* Sticky footer */
+
+/**
+ * Basic idea: https://philipwalton.github.io/solved-by-flexbox/demos/sticky-footer/
+ * Details: https://github.com/philipwalton/solved-by-flexbox/blob/master/assets/css/components/site.css
+ *
+ * .Site -> body > .container
+ * .Site-content -> body > .container .row
+ * .footer -> footer
+ *
+ * Key idea seems to be to ensure that .container and __all its parents__
+ * have height set to 100%
+ *
+ */
+
+html, body {
+ height: 100%;
+}
+
body > .container {
display: flex;
- padding-top: 60px;
- min-height: calc(100vh);
+ height: 100%;
flex-direction: column;
+
+ padding-top: 60px;
}
body > .container .row {
- flex: 1;
+ flex: 1 0 auto;
}
footer {
@@ -16,6 +35,7 @@ footer {
border-top: 1px solid #e5e5e5;
color: #666;
display: flex;
+ flex-shrink: 0;
}
footer p {
margin-bottom: 0;
@@ -38,6 +58,17 @@ img {
max-width: 100%;
}
+/* Fix bug in bootstrap (only seen in firefox) */
+summary {
+ display: list-item;
+}
+
+/* Typographic tweaking ---------------------------------*/
+
+.contents .page-header {
+ margin-top: calc(-60px + 1em);
+}
+
/* Section anchors ---------------------------------*/
a.anchor {
@@ -68,7 +99,7 @@ a.anchor {
.contents h1, .contents h2, .contents h3, .contents h4 {
padding-top: 60px;
- margin-top: -60px;
+ margin-top: -40px;
}
/* Static header placement on mobile devices */
@@ -108,13 +139,11 @@ a.anchor {
/* Reference index & topics ----------------------------------------------- */
.ref-index th {font-weight: normal;}
-.ref-index h2 {font-size: 20px;}
.ref-index td {vertical-align: top;}
+.ref-index .icon {width: 40px;}
.ref-index .alias {width: 40%;}
-.ref-index .title {width: 60%;}
-
-.ref-index .alias {width: 40%;}
+.ref-index-icons .alias {width: calc(40% - 40px);}
.ref-index .title {width: 60%;}
.ref-arguments th {text-align: right; padding-right: 10px;}
@@ -192,3 +221,16 @@ a.sourceLine:hover {
.hasCopyButton:hover button.btn-copy-ex {
visibility: visible;
}
+
+/* mark.js ----------------------------*/
+
+mark {
+ background-color: rgba(255, 255, 51, 0.5);
+ border-bottom: 2px solid rgba(255, 153, 51, 0.3);
+ padding: 1px;
+}
+
+/* vertical spacing after htmlwidgets */
+.html-widget {
+ margin-bottom: 10px;
+}
diff --git a/docs/pkgdown.js b/docs/pkgdown.js
index 64b20df..eb7e83d 100644
--- a/docs/pkgdown.js
+++ b/docs/pkgdown.js
@@ -1,94 +1,115 @@
-$(function() {
-
- $("#sidebar")
- .stick_in_parent({offset_top: 40})
- .on('sticky_kit:bottom', function(e) {
- $(this).parent().css('position', 'static');
- })
- .on('sticky_kit:unbottom', function(e) {
- $(this).parent().css('position', 'relative');
+/* http://gregfranko.com/blog/jquery-best-practices/ */
+(function($) {
+ $(function() {
+
+ $("#sidebar")
+ .stick_in_parent({offset_top: 40})
+ .on('sticky_kit:bottom', function(e) {
+ $(this).parent().css('position', 'static');
+ })
+ .on('sticky_kit:unbottom', function(e) {
+ $(this).parent().css('position', 'relative');
+ });
+
+ $('body').scrollspy({
+ target: '#sidebar',
+ offset: 60
});
- $('body').scrollspy({
- target: '#sidebar',
- offset: 60
- });
+ $('[data-toggle="tooltip"]').tooltip();
+
+ var cur_path = paths(location.pathname);
+ var links = $("#navbar ul li a");
+ var max_length = -1;
+ var pos = -1;
+ for (var i = 0; i < links.length; i++) {
+ if (links[i].getAttribute("href") === "#")
+ continue;
+ // Ignore external links
+ if (links[i].host !== location.host)
+ continue;
+
+ var nav_path = paths(links[i].pathname);
+
+ var length = prefix_length(nav_path, cur_path);
+ if (length > max_length) {
+ max_length = length;
+ pos = i;
+ }
+ }
- var cur_path = paths(location.pathname);
- $("#navbar ul li a").each(function(index, value) {
- if (value.text == "Home")
- return;
- if (value.getAttribute("href") === "#")
- return;
-
- var path = paths(value.pathname);
- if (is_prefix(cur_path, path)) {
- // Add class to parent <li>, and enclosing <li> if in dropdown
- var menu_anchor = $(value);
+ // Add class to parent <li>, and enclosing <li> if in dropdown
+ if (pos >= 0) {
+ var menu_anchor = $(links[pos]);
menu_anchor.parent().addClass("active");
menu_anchor.closest("li.dropdown").addClass("active");
}
});
-});
-function paths(pathname) {
- var pieces = pathname.split("/");
- pieces.shift(); // always starts with /
+ function paths(pathname) {
+ var pieces = pathname.split("/");
+ pieces.shift(); // always starts with /
+
+ var end = pieces[pieces.length - 1];
+ if (end === "index.html" || end === "")
+ pieces.pop();
+ return(pieces);
+ }
- var end = pieces[pieces.length - 1];
- if (end === "index.html" || end === "")
- pieces.pop();
- return(pieces);
-}
+ // Returns -1 if not found
+ function prefix_length(needle, haystack) {
+ if (needle.length > haystack.length)
+ return(-1);
-function is_prefix(needle, haystack) {
- if (needle.length > haystack.lengh)
- return(false);
+ // Special case for length-0 haystack, since for loop won't run
+ if (haystack.length === 0) {
+ return(needle.length === 0 ? 0 : -1);
+ }
- for (var i = 0; i < haystack.length; i++) {
- if (needle[i] != haystack[i])
- return(false);
- }
+ for (var i = 0; i < haystack.length; i++) {
+ if (needle[i] != haystack[i])
+ return(i);
+ }
- return(true);
-}
+ return(haystack.length);
+ }
-/* Clipboard --------------------------*/
+ /* Clipboard --------------------------*/
-function changeTooltipMessage(element, msg) {
- var tooltipOriginalTitle=element.getAttribute('data-original-title');
- element.setAttribute('data-original-title', msg);
- $(element).tooltip('show');
- element.setAttribute('data-original-title', tooltipOriginalTitle);
-}
+ function changeTooltipMessage(element, msg) {
+ var tooltipOriginalTitle=element.getAttribute('data-original-title');
+ element.setAttribute('data-original-title', msg);
+ $(element).tooltip('show');
+ element.setAttribute('data-original-title', tooltipOriginalTitle);
+ }
-if(Clipboard.isSupported()) {
- $(document).ready(function() {
- var copyButton = "<button type='button' class='btn btn-primary btn-copy-ex' type = 'submit' title='Copy to clipboard' aria-hidden='true' data-toggle='tooltip' data-placement='left auto' data-trigger='hover' data-clipboard-copy><i class='fa fa-copy' aria-hidden='true'></i></button>";
+ if(ClipboardJS.isSupported()) {
+ $(document).ready(function() {
+ var copyButton = "<button type='button' class='btn btn-primary btn-copy-ex' type = 'submit' title='Copy to clipboard' aria-label='Copy to clipboard' data-toggle='tooltip' data-placement='left auto' data-trigger='hover' data-clipboard-copy><i class='fa fa-copy'></i></button>";
- $(".examples").addClass("hasCopyButton");
+ $(".examples, div.sourceCode").addClass("hasCopyButton");
- // Insert copy buttons:
- $(copyButton).prependTo(".hasCopyButton");
+ // Insert copy buttons:
+ $(copyButton).prependTo(".hasCopyButton");
- // Initialize tooltips:
- $('.btn-copy-ex').tooltip({container: 'body'});
+ // Initialize tooltips:
+ $('.btn-copy-ex').tooltip({container: 'body'});
- // Initialize clipboard:
- var clipboardBtnCopies = new Clipboard('[data-clipboard-copy]', {
- text: function(trigger) {
- return trigger.parentNode.textContent;
- }
- });
+ // Initialize clipboard:
+ var clipboardBtnCopies = new ClipboardJS('[data-clipboard-copy]', {
+ text: function(trigger) {
+ return trigger.parentNode.textContent;
+ }
+ });
- clipboardBtnCopies.on('success', function(e) {
- changeTooltipMessage(e.trigger, 'Copied!');
- e.clearSelection();
- });
+ clipboardBtnCopies.on('success', function(e) {
+ changeTooltipMessage(e.trigger, 'Copied!');
+ e.clearSelection();
+ });
- clipboardBtnCopies.on('error', function() {
- changeTooltipMessage(e.trigger,'Press Ctrl+C or Command+C to copy');
+ clipboardBtnCopies.on('error', function() {
+ changeTooltipMessage(e.trigger,'Press Ctrl+C or Command+C to copy');
+ });
});
- });
-}
-
+ }
+})(window.jQuery || window.$)
diff --git a/docs/pkgdown.yml b/docs/pkgdown.yml
new file mode 100644
index 0000000..1dc6ec1
--- /dev/null
+++ b/docs/pkgdown.yml
@@ -0,0 +1,5 @@
+pandoc: 2.2.1
+pkgdown: 1.3.0
+pkgdown_sha: ~
+articles: []
+
diff --git a/docs/reference/chent-1.png b/docs/reference/chent-1.png
index 8731cf1..a1798d9 100644
--- a/docs/reference/chent-1.png
+++ b/docs/reference/chent-1.png
Binary files differ
diff --git a/docs/reference/chent-22.png b/docs/reference/chent-22.png
deleted file mode 100644
index 69b3b08..0000000
--- a/docs/reference/chent-22.png
+++ /dev/null
Binary files differ
diff --git a/docs/reference/chent.html b/docs/reference/chent.html
index ef683ef..aa367f6 100644
--- a/docs/reference/chent.html
+++ b/docs/reference/chent.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,32 +9,39 @@
<title>An R6 class for chemical entities with associated data — chent • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
-<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="An R6 class for chemical entities with associated data — chent" />
<meta property="og:description" content="The class is initialised with an identifier. Chemical information is retrieved from
the internet. Additionally, it can be generated using RDKit if RDKit and its
python bindings are installed and configured for use with PythonInR." />
<meta name="twitter:card" content="summary" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -50,13 +57,18 @@ python bindings are installed and configured for use with PythonInR." />
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="../index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="../index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -71,8 +83,14 @@ python bindings are installed and configured for use with PythonInR." />
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -80,17 +98,21 @@ python bindings are installed and configured for use with PythonInR." />
</header>
- <div class="row">
+<div class="row">
<div class="col-md-9 contents">
<div class="page-header">
<h1>An R6 class for chemical entities with associated data</h1>
+ <small class="dont-index">Source: <a href='https://github.com/jranke/chents/blob/master/R/chent.R'><code>R/chent.R</code></a></small>
+ <div class="hidden name"><code>chent.Rd</code></div>
</div>
+ <div class="ref-description">
<p>The class is initialised with an identifier. Chemical information is retrieved from
the internet. Additionally, it can be generated using RDKit if RDKit and its
python bindings are installed and configured for use with PythonInR.</p>
+ </div>
<pre class="usage"><span class='no'>chent</span></pre>
@@ -113,16 +135,21 @@ configured for use with PythonInR</p></dd>
<dt><code>Picture</code></dt><dd><p>Graph as a <code>picture</code> object obtained using grImport</p></dd>
<dt><code>Pict_font_size</code></dt><dd><p>Font size as extracted from the intermediate PostScript file</p></dd>
<dt><code>pdf_height</code></dt><dd><p>Height of the MediaBox in the pdf after cropping</p></dd>
+ <dt><code>p0</code></dt><dd><p>Vapour pressure in Pa</p></dd>
+ <dt><code>cwsat</code></dt><dd><p>Water solubility in mg/L</p></dd>
<dt><code>chyaml</code></dt><dd><p>List of information obtained from a YAML file</p></dd>
- <dt><code>degradation</code></dt><dd><p>List of degradation endpoints</p></dd>
+ <dt><code>soil_degradation</code></dt><dd><p>Dataframe of modelling DT50 values</p></dd>
+ <dt><code>soil_ff</code></dt><dd><p>Dataframe of formation fractions</p></dd>
+ <dt><code>soil_sorption</code></dt><dd><p>Dataframe of soil sorption data</p></dd>
+ <dt><code>PUF</code></dt><dd><p>Plant uptake factor</p></dd>
</dl>
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
<pre class="examples"><div class='input'><span class='no'>oct</span> <span class='kw'>&lt;-</span> <span class='no'>chent</span>$<span class='fu'>new</span>(<span class='st'>"1-octanol"</span>, <span class='kw'>smiles</span> <span class='kw'>=</span> <span class='st'>"CCCCCCCCO"</span>)</div><div class='output co'>#&gt; <span class='message'>PubChem:</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#&gt; <span class='message'></span>
-#&gt; <span class='message'>Initialize Python Version 2.7.13 (default, Nov 24 2017, 17:33:09) </span>
-#&gt; <span class='message'>[GCC 6.3.0 20170516]</span></div><div class='output co'>#&gt; <span class='message'>Trying to get chemical information from RDKit using user SMILES</span>
-#&gt; <span class='message'>CCCCCCCCO</span></div><div class='output co'>#&gt; <span class='message'>Loading required namespace: grConvert</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./1-octanol.yaml</span></div><div class='input'><span class='fu'>print</span>(<span class='no'>oct</span>)</div><div class='output co'>#&gt; &lt;chent&gt;
+#&gt; <span class='message'>Initialize Python Version 2.7.13 (default, Sep 26 2018, 18:42:22) </span>
+#&gt; <span class='message'>[GCC 6.3.0 20170516]</span></div><div class='output co'>#&gt; <span class='message'>Trying to get chemical information from RDKit using User SMILES</span>
+#&gt; <span class='message'>CCCCCCCCO</span></div><div class='output co'>#&gt; <span class='message'>Lade nötigen Namensraum: grConvert</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./1-octanol.yaml</span></div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>oct</span>)</div><div class='output co'>#&gt; &lt;chent&gt;
#&gt; Identifier $identifier 1-octanol
#&gt; InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N
#&gt; SMILES string $smiles:
@@ -131,9 +158,9 @@ configured for use with PythonInR</p></dd>
#&gt; Molecular weight $mw: 130.2
#&gt; PubChem synonyms (up to 10):
#&gt; [1] "957" "1-octanol" "Octan-1-ol" "octanol"
-#&gt; [5] "Octyl alcohol" "N-octanol" "111-87-5" "Capryl alcohol"
-#&gt; [9] "caprylic alcohol" "n-Octyl alcohol" </div><div class='input'><span class='fu'>plot</span>(<span class='no'>oct</span>)</div><div class='input'><span class='no'>caffeine</span> <span class='kw'>&lt;-</span> <span class='no'>chent</span>$<span class='fu'>new</span>(<span class='st'>"caffeine"</span>)</div><div class='output co'>#&gt; <span class='message'>PubChem:</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#&gt; <span class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span>
-#&gt; <span class='message'>CN1C=NC2=C1C(=O)N(C(=O)N2C)C</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./caffeine.yaml</span></div><div class='input'><span class='fu'>print</span>(<span class='no'>caffeine</span>)</div><div class='output co'>#&gt; &lt;chent&gt;
+#&gt; [5] "111-87-5" "N-octanol" "Capryl alcohol" "Octyl alcohol"
+#&gt; [9] "caprylic alcohol" "n-Octyl alcohol" </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span>(<span class='no'>oct</span>)</div><div class='input'><span class='no'>caffeine</span> <span class='kw'>&lt;-</span> <span class='no'>chent</span>$<span class='fu'>new</span>(<span class='st'>"caffeine"</span>)</div><div class='output co'>#&gt; <span class='message'>PubChem:</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#&gt; <span class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span>
+#&gt; <span class='message'>CN1C=NC2=C1C(=O)N(C(=O)N2C)C</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./caffeine.yaml</span></div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>caffeine</span>)</div><div class='output co'>#&gt; &lt;chent&gt;
#&gt; Identifier $identifier caffeine
#&gt; InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N
#&gt; SMILES string $smiles:
@@ -142,10 +169,10 @@ configured for use with PythonInR</p></dd>
#&gt; Molecular weight $mw: 194.2
#&gt; PubChem synonyms (up to 10):
#&gt; [1] "2519" "caffeine"
-#&gt; [3] "1,3,7-Trimethylxanthine" "58-08-2"
-#&gt; [5] "Guaranine" "Thein"
+#&gt; [3] "58-08-2" "Guaranine"
+#&gt; [5] "1,3,7-Trimethylxanthine" "Thein"
#&gt; [7] "Cafeina" "Methyltheobromine"
-#&gt; [9] "Koffein" "Mateina" </div><div class='input'><span class='fu'>plot</span>(<span class='no'>caffeine</span>)</div><div class='img'><img src='chent-1.png' alt='' width='700' height='432.632880098887' /></div></pre>
+#&gt; [9] "Koffein" "Mateina" </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span>(<span class='no'>caffeine</span>)</div><div class='img'><img src='chent-1.png' alt='' width='700' height='433' /></div></pre>
</div>
<div class="col-md-3 hidden-xs hidden-sm" id="sidebar">
<h2>Contents</h2>
@@ -167,11 +194,13 @@ configured for use with PythonInR</p></dd>
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+
diff --git a/docs/reference/draw_svg.chent.html b/docs/reference/draw_svg.chent.html
index 5342eca..54fec7c 100644
--- a/docs/reference/draw_svg.chent.html
+++ b/docs/reference/draw_svg.chent.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,30 +9,37 @@
<title>Draw SVG graph from a chent object using RDKit — draw_svg.chent • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
-<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="Draw SVG graph from a chent object using RDKit — draw_svg.chent" />
<meta property="og:description" content="Draw SVG graph from a chent object using RDKit" />
<meta name="twitter:card" content="summary" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -48,13 +55,18 @@
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="../index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="../index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -69,8 +81,14 @@
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -78,20 +96,24 @@
</header>
- <div class="row">
+<div class="row">
<div class="col-md-9 contents">
<div class="page-header">
<h1>Draw SVG graph from a chent object using RDKit</h1>
+ <small class="dont-index">Source: <a href='https://github.com/jranke/chents/blob/master/R/chent.R'><code>R/chent.R</code></a></small>
+ <div class="hidden name"><code>draw_svg.chent.Rd</code></div>
</div>
+ <div class="ref-description">
<p>Draw SVG graph from a chent object using RDKit</p>
+ </div>
<pre class="usage"><span class='fu'>draw_svg.chent</span>(<span class='no'>x</span>, <span class='kw'>width</span> <span class='kw'>=</span> <span class='fl'>300</span>, <span class='kw'>height</span> <span class='kw'>=</span> <span class='fl'>150</span>,
- <span class='kw'>filename</span> <span class='kw'>=</span> <span class='fu'>paste0</span>(<span class='fu'>names</span>(<span class='no'>x</span>$<span class='no'>identifier</span>), <span class='st'>".svg"</span>), <span class='kw'>subdir</span> <span class='kw'>=</span> <span class='st'>"svg"</span>)</pre>
+ <span class='kw'>filename</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/paste'>paste0</a></span>(<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/names'>names</a></span>(<span class='no'>x</span>$<span class='no'>identifier</span>), <span class='st'>".svg"</span>), <span class='kw'>subdir</span> <span class='kw'>=</span> <span class='st'>"svg"</span>)</pre>
- <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a> Arguments</h2>
+ <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a>Arguments</h2>
<table class="ref-arguments">
<colgroup><col class="name" /><col class="desc" /></colgroup>
<tr>
@@ -133,11 +155,13 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+
diff --git a/docs/reference/index.html b/docs/reference/index.html
index 29771c9..e05a1c4 100644
--- a/docs/reference/index.html
+++ b/docs/reference/index.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,27 +9,34 @@
<title>Function reference • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
-<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="Function reference" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -45,13 +52,18 @@
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="../index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="../index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -66,8 +78,14 @@
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -75,76 +93,72 @@
</header>
- <div class="row">
- <div class="col-md-9">
+<div class="row">
+ <div class="contents col-md-9">
<div class="page-header">
- <h1>
- Reference
- <small>version&nbsp;0.2-6</small>
- </h1>
+ <h1>Reference</h1>
</div>
- <div class="contents">
- <table class="ref-index">
-
- <colgroup>
- <col class="alias" />
- <col class="title" />
- </colgroup>
-
- <tbody>
- <tr>
- <th colspan="2">
- <h2 id="section-r-class-definitions-and-methods" class="hasAnchor"><a href="#section-r-class-definitions-and-methods" class="anchor"></a>R6 Class definitions and methods</h2>
- <p class="section-desc"></p>
- </th>
- </tr>
- <tr>
- <!-- -->
- <td>
- <p><code><a href="chent.html">chent</a></code> </p>
- </td>
- <td><p>An R6 class for chemical entities with associated data</p></td>
- </tr><tr>
- <!-- -->
- <td>
- <p><code><a href="draw_svg.chent.html">draw_svg.chent</a></code> </p>
- </td>
- <td><p>Draw SVG graph from a chent object using RDKit</p></td>
- </tr><tr>
- <!-- -->
- <td>
- <p><code><a href="plot.chent.html">plot</a></code> </p>
- </td>
- <td><p>Plot method for chent objects</p></td>
- </tr><tr>
- <!-- -->
- <td>
- <p><code><a href="print.chent.html">print</a></code> </p>
- </td>
- <td><p>Printing method for chent objects</p></td>
- </tr><tr>
- <!-- -->
- <td>
- <p><code><a href="pai.html">pai</a></code> </p>
- </td>
- <td><p>An R6 class for pesticidal active ingredients and associated data</p></td>
- </tr><tr>
- <!-- -->
- <td>
- <p><code><a href="print.pai.html">print</a></code> </p>
- </td>
- <td><p>Printing method for pai objects (pesticidal active ingredients)</p></td>
- </tr><tr>
- <!-- -->
- <td>
- <p><code><a href="pp.html">pp</a></code> </p>
- </td>
- <td><p>R6 class for holding a product with at least one active ingredient</p></td>
- </tr>
- </tbody>
- </table>
- </div>
+ <table class="ref-index">
+
+ <colgroup>
+
+ <col class="alias" />
+ <col class="title" />
+ </colgroup>
+
+ <tbody>
+ <tr>
+ <th colspan="2">
+ <h2 id="section-r-class-definitions-and-methods" class="hasAnchor"><a href="#section-r-class-definitions-and-methods" class="anchor"></a>R6 Class definitions and methods</h2>
+ <p class="section-desc"></p>
+ </th>
+ </tr>
+ <tr>
+
+ <td>
+ <p><code><a href="chent.html">chent</a></code> </p>
+ </td>
+ <td><p>An R6 class for chemical entities with associated data</p></td>
+ </tr><tr>
+
+ <td>
+ <p><code><a href="draw_svg.chent.html">draw_svg.chent()</a></code> </p>
+ </td>
+ <td><p>Draw SVG graph from a chent object using RDKit</p></td>
+ </tr><tr>
+
+ <td>
+ <p><code><a href="plot.chent.html">plot(<i>&lt;chent&gt;</i>)</a></code> </p>
+ </td>
+ <td><p>Plot method for chent objects</p></td>
+ </tr><tr>
+
+ <td>
+ <p><code><a href="print.chent.html">print(<i>&lt;chent&gt;</i>)</a></code> </p>
+ </td>
+ <td><p>Printing method for chent objects</p></td>
+ </tr><tr>
+
+ <td>
+ <p><code><a href="pai.html">pai</a></code> </p>
+ </td>
+ <td><p>An R6 class for pesticidal active ingredients and associated data</p></td>
+ </tr><tr>
+
+ <td>
+ <p><code><a href="print.pai.html">print(<i>&lt;pai&gt;</i>)</a></code> </p>
+ </td>
+ <td><p>Printing method for pai objects (pesticidal active ingredients)</p></td>
+ </tr><tr>
+
+ <td>
+ <p><code><a href="pp.html">pp</a></code> </p>
+ </td>
+ <td><p>R6 class for holding a product with at least one active ingredient</p></td>
+ </tr>
+ </tbody>
+ </table>
</div>
<div class="col-md-3 hidden-xs hidden-sm" id="sidebar">
@@ -161,11 +175,13 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+
diff --git a/docs/reference/pai.html b/docs/reference/pai.html
index 30a5b77..d90bcc9 100644
--- a/docs/reference/pai.html
+++ b/docs/reference/pai.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,31 +9,38 @@
<title>An R6 class for pesticidal active ingredients and associated data — pai • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
-<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="An R6 class for pesticidal active ingredients and associated data — pai" />
<meta property="og:description" content="The class is initialised with an identifier which is generally an ISO common name.
Additional chemical information is retrieved from the internet if available." />
<meta name="twitter:card" content="summary" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -49,13 +56,18 @@ Additional chemical information is retrieved from the internet if available." />
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="../index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="../index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -70,8 +82,14 @@ Additional chemical information is retrieved from the internet if available." />
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -79,16 +97,20 @@ Additional chemical information is retrieved from the internet if available." />
</header>
- <div class="row">
+<div class="row">
<div class="col-md-9 contents">
<div class="page-header">
<h1>An R6 class for pesticidal active ingredients and associated data</h1>
+ <small class="dont-index">Source: <a href='https://github.com/jranke/chents/blob/master/R/chent.R'><code>R/chent.R</code></a></small>
+ <div class="hidden name"><code>pai.Rd</code></div>
</div>
+ <div class="ref-description">
<p>The class is initialised with an identifier which is generally an ISO common name.
Additional chemical information is retrieved from the internet if available.</p>
+ </div>
<pre class="usage"><span class='no'>pai</span></pre>
@@ -107,7 +129,7 @@ Additional chemical information is retrieved from the internet if available.</p>
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
<pre class="examples"><div class='input'><span class='no'>atr</span> <span class='kw'>&lt;-</span> <span class='no'>pai</span>$<span class='fu'>new</span>(<span class='st'>"atrazine"</span>)</div><div class='output co'>#&gt; <span class='message'>alanwood.net:</span></div><div class='output co'>#&gt; <span class='message'>Querying atrazine.html</span></div><div class='output co'>#&gt; <span class='message'>PubChem:</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/cids/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#&gt; <span class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span>
-#&gt; <span class='message'>CCNC1=NC(=NC(=N1)Cl)NC(C)C</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./atrazine.yaml</span></div><div class='input'><span class='fu'>print</span>(<span class='no'>atr</span>)</div><div class='output co'>#&gt; &lt;pai&gt; with ISO common name $iso atrazine
+#&gt; <span class='message'>CCNC1=NC(=NC(=N1)Cl)NC(C)C</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./atrazine.yaml</span></div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>atr</span>)</div><div class='output co'>#&gt; &lt;pai&gt; with ISO common name $iso atrazine
#&gt; &lt;chent&gt;
#&gt; Identifier $identifier atrazine
#&gt; InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N
@@ -139,11 +161,13 @@ Additional chemical information is retrieved from the internet if available.</p>
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+
diff --git a/docs/reference/plot.chent-1.png b/docs/reference/plot.chent-1.png
index 8731cf1..a1798d9 100644
--- a/docs/reference/plot.chent-1.png
+++ b/docs/reference/plot.chent-1.png
Binary files differ
diff --git a/docs/reference/plot.chent-11.png b/docs/reference/plot.chent-11.png
deleted file mode 100644
index 69b3b08..0000000
--- a/docs/reference/plot.chent-11.png
+++ /dev/null
Binary files differ
diff --git a/docs/reference/plot.chent.html b/docs/reference/plot.chent.html
index cc3b96b..cde7a87 100644
--- a/docs/reference/plot.chent.html
+++ b/docs/reference/plot.chent.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,30 +9,37 @@
<title>Plot method for chent objects — plot.chent • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
-<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="Plot method for chent objects — plot.chent" />
<meta property="og:description" content="Plot method for chent objects" />
<meta name="twitter:card" content="summary" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -48,13 +55,18 @@
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="../index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="../index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -69,8 +81,14 @@
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -78,20 +96,24 @@
</header>
- <div class="row">
+<div class="row">
<div class="col-md-9 contents">
<div class="page-header">
<h1>Plot method for chent objects</h1>
+ <small class="dont-index">Source: <a href='https://github.com/jranke/chents/blob/master/R/chent.R'><code>R/chent.R</code></a></small>
+ <div class="hidden name"><code>plot.chent.Rd</code></div>
</div>
+ <div class="ref-description">
<p>Plot method for chent objects</p>
+ </div>
<pre class="usage"><span class='co'># S3 method for chent</span>
-<span class='fu'>plot</span>(<span class='no'>x</span>, <span class='no'>...</span>)</pre>
+<span class='fu'><a href='https://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span>(<span class='no'>x</span>, <span class='no'>...</span>)</pre>
- <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a> Arguments</h2>
+ <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a>Arguments</h2>
<table class="ref-arguments">
<colgroup><col class="name" /><col class="desc" /></colgroup>
<tr>
@@ -107,7 +129,7 @@
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
<pre class="examples"><div class='input'><span class='no'>caffeine</span> <span class='kw'>&lt;-</span> <span class='no'>chent</span>$<span class='fu'>new</span>(<span class='st'>"caffeine"</span>)</div><div class='output co'>#&gt; <span class='message'>PubChem:</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#&gt; <span class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span>
-#&gt; <span class='message'>CN1C=NC2=C1C(=O)N(C(=O)N2C)C</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./caffeine.yaml</span></div><div class='input'><span class='fu'>print</span>(<span class='no'>caffeine</span>)</div><div class='output co'>#&gt; &lt;chent&gt;
+#&gt; <span class='message'>CN1C=NC2=C1C(=O)N(C(=O)N2C)C</span></div><div class='output co'>#&gt; <span class='message'>Did not find chyaml file ./caffeine.yaml</span></div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>caffeine</span>)</div><div class='output co'>#&gt; &lt;chent&gt;
#&gt; Identifier $identifier caffeine
#&gt; InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N
#&gt; SMILES string $smiles:
@@ -116,10 +138,10 @@
#&gt; Molecular weight $mw: 194.2
#&gt; PubChem synonyms (up to 10):
#&gt; [1] "2519" "caffeine"
-#&gt; [3] "1,3,7-Trimethylxanthine" "58-08-2"
-#&gt; [5] "Guaranine" "Thein"
+#&gt; [3] "58-08-2" "Guaranine"
+#&gt; [5] "1,3,7-Trimethylxanthine" "Thein"
#&gt; [7] "Cafeina" "Methyltheobromine"
-#&gt; [9] "Koffein" "Mateina" </div><div class='input'><span class='fu'>plot</span>(<span class='no'>caffeine</span>)</div><div class='img'><img src='plot.chent-1.png' alt='' width='700' height='432.632880098887' /></div></pre>
+#&gt; [9] "Koffein" "Mateina" </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span>(<span class='no'>caffeine</span>)</div><div class='img'><img src='plot.chent-1.png' alt='' width='700' height='433' /></div></pre>
</div>
<div class="col-md-3 hidden-xs hidden-sm" id="sidebar">
<h2>Contents</h2>
@@ -138,11 +160,13 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+
diff --git a/docs/reference/pp.html b/docs/reference/pp.html
index 538b885..8dbed29 100644
--- a/docs/reference/pp.html
+++ b/docs/reference/pp.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,30 +9,37 @@
<title>R6 class for holding a product with at least one active ingredient — pp • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
-<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="R6 class for holding a product with at least one active ingredient — pp" />
<meta property="og:description" content="An R6 class for holding information about a product with at least one active ingredient" />
<meta name="twitter:card" content="summary" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -48,13 +55,18 @@
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="../index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="../index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -69,8 +81,14 @@
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -78,15 +96,19 @@
</header>
- <div class="row">
+<div class="row">
<div class="col-md-9 contents">
<div class="page-header">
<h1>R6 class for holding a product with at least one active ingredient</h1>
+ <small class="dont-index">Source: <a href='https://github.com/jranke/chents/blob/master/R/chent.R'><code>R/chent.R</code></a></small>
+ <div class="hidden name"><code>pp.Rd</code></div>
</div>
+ <div class="ref-description">
<p>An R6 class for holding information about a product with at least one active ingredient</p>
+ </div>
<pre class="usage"><span class='no'>pp</span></pre>
@@ -124,11 +146,13 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+
diff --git a/docs/reference/print.chent.html b/docs/reference/print.chent.html
index 81fde0d..8ab91bc 100644
--- a/docs/reference/print.chent.html
+++ b/docs/reference/print.chent.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,30 +9,37 @@
<title>Printing method for chent objects — print.chent • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
-<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="Printing method for chent objects — print.chent" />
<meta property="og:description" content="Printing method for chent objects" />
<meta name="twitter:card" content="summary" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -48,13 +55,18 @@
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="../index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="../index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -69,8 +81,14 @@
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -78,20 +96,24 @@
</header>
- <div class="row">
+<div class="row">
<div class="col-md-9 contents">
<div class="page-header">
<h1>Printing method for chent objects</h1>
+ <small class="dont-index">Source: <a href='https://github.com/jranke/chents/blob/master/R/chent.R'><code>R/chent.R</code></a></small>
+ <div class="hidden name"><code>print.chent.Rd</code></div>
</div>
+ <div class="ref-description">
<p>Printing method for chent objects</p>
+ </div>
<pre class="usage"><span class='co'># S3 method for chent</span>
-<span class='fu'>print</span>(<span class='no'>x</span>, <span class='no'>...</span>)</pre>
+<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>x</span>, <span class='no'>...</span>)</pre>
- <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a> Arguments</h2>
+ <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a>Arguments</h2>
<table class="ref-arguments">
<colgroup><col class="name" /><col class="desc" /></colgroup>
<tr>
@@ -121,11 +143,13 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+
diff --git a/docs/reference/print.pai.html b/docs/reference/print.pai.html
index 08966de..7f8c6f3 100644
--- a/docs/reference/print.pai.html
+++ b/docs/reference/print.pai.html
@@ -1,6 +1,6 @@
<!-- Generated by pkgdown: do not edit by hand -->
<!DOCTYPE html>
-<html>
+<html lang="en">
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
@@ -9,30 +9,37 @@
<title>Printing method for pai objects (pesticidal active ingredients) — print.pai • chents</title>
<!-- jquery -->
-<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/3.3.1/jquery.min.js" integrity="sha256-FgpCb/KJQlLNfOu91ta32o/NMZxltwRo8QtmkMRdAu8=" crossorigin="anonymous"></script>
<!-- Bootstrap -->
-<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
-<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha256-916EbMg70RQy9LHiGkXzG8hSg9EdNy97GazNG/aiY1w=" crossorigin="anonymous" />
+<script src="https://cdnjs.cloudflare.com/ajax/libs/twitter-bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha256-U5ZEeKfGNOja007MMD3YBI0A3OSZOQbeG6z2f2Y0hu8=" crossorigin="anonymous"></script>
<!-- Font Awesome icons -->
-<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous">
+<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/4.7.0/css/font-awesome.min.css" integrity="sha256-eZrrJcwDc/3uDhsdt61sL2oOBY362qM3lon1gyExkL0=" crossorigin="anonymous" />
<!-- clipboard.js -->
-<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/2.0.4/clipboard.min.js" integrity="sha256-FiZwavyI2V6+EXO1U+xzLG3IKldpiTFf3153ea9zikQ=" crossorigin="anonymous"></script>
+
+<!-- sticky kit -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/sticky-kit/1.1.3/sticky-kit.min.js" integrity="sha256-c4Rlo1ZozqTPE2RLuvbusY3+SU1pQaJC0TjuhygMipw=" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
-<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
-
+
+
+
<meta property="og:title" content="Printing method for pai objects (pesticidal active ingredients) — print.pai" />
<meta property="og:description" content="Printing method for pai objects (pesticidal active ingredients)" />
<meta name="twitter:card" content="summary" />
+
+
+
<!-- mathjax -->
-<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/MathJax.js" integrity="sha256-nvJJv9wWKEm88qvoQl9ekL2J+k/RWIsaSScxxlsrv8k=" crossorigin="anonymous"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/config/TeX-AMS-MML_HTMLorMML.js" integrity="sha256-84DKXVJXs0/F8OTMzX4UR909+jtl4G7SPypPavF+GfA=" crossorigin="anonymous"></script>
<!--[if lt IE 9]>
<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script>
@@ -48,13 +55,18 @@
<div class="navbar navbar-default navbar-fixed-top" role="navigation">
<div class="container">
<div class="navbar-header">
- <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar">
+ <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar" aria-expanded="false">
+ <span class="sr-only">Toggle navigation</span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
<span class="icon-bar"></span>
</button>
- <a class="navbar-brand" href="../index.html">chents</a>
+ <span class="navbar-brand">
+ <a class="navbar-link" href="../index.html">chents</a>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.6</span>
+ </span>
</div>
+
<div id="navbar" class="navbar-collapse collapse">
<ul class="nav navbar-nav">
<li>
@@ -69,8 +81,14 @@
</ul>
<ul class="nav navbar-nav navbar-right">
-
+ <li>
+ <a href="https://github.com/jranke/chents">
+ <span class="fa fa-github fa-lg"></span>
+
+ </a>
+</li>
</ul>
+
</div><!--/.nav-collapse -->
</div><!--/.container -->
</div><!--/.navbar -->
@@ -78,20 +96,24 @@
</header>
- <div class="row">
+<div class="row">
<div class="col-md-9 contents">
<div class="page-header">
<h1>Printing method for pai objects (pesticidal active ingredients)</h1>
+ <small class="dont-index">Source: <a href='https://github.com/jranke/chents/blob/master/R/chent.R'><code>R/chent.R</code></a></small>
+ <div class="hidden name"><code>print.pai.Rd</code></div>
</div>
+ <div class="ref-description">
<p>Printing method for pai objects (pesticidal active ingredients)</p>
+ </div>
<pre class="usage"><span class='co'># S3 method for pai</span>
-<span class='fu'>print</span>(<span class='no'>x</span>, <span class='no'>...</span>)</pre>
+<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>x</span>, <span class='no'>...</span>)</pre>
- <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a> Arguments</h2>
+ <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a>Arguments</h2>
<table class="ref-arguments">
<colgroup><col class="name" /><col class="desc" /></colgroup>
<tr>
@@ -121,11 +143,13 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.3.0.</p>
</div>
-
</footer>
</div>
+
+
</body>
</html>
+

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