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-rw-r--r--docs/index.html27
-rw-r--r--docs/reference/chent.html8
-rw-r--r--docs/reference/plot.chent.html4
-rw-r--r--inst/examples/caffeine.R4
-rw-r--r--inst/examples/octanol.R4
-rw-r--r--man/chent.Rd8
-rw-r--r--man/plot.chent.Rd4
7 files changed, 37 insertions, 22 deletions
diff --git a/docs/index.html b/docs/index.html
index 5e6442f..f463fe0 100644
--- a/docs/index.html
+++ b/docs/index.html
@@ -72,19 +72,8 @@
<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" 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>
+
+<p>The R package <strong>chents</strong> provides some utilities for working with chemical entities in R.</p>
<div id="features" class="section level2">
<h2 class="hasAnchor">
<a href="#features" class="anchor"></a>Features</h2>
@@ -93,6 +82,10 @@
<li>If PythonInR is installed and configured, and RDKit is available via PythonInR, some additional chemical information is computed and a 2D graph can be plotted</li>
<li>Additional information can be read from a local .yaml file</li>
</ul>
+</div>
+<div id="examples" class="section level2">
+<h2 class="hasAnchor">
+<a href="#examples" class="anchor"></a>Examples</h2>
<p>Some examples are available from the <a href="http://pkgdown.jrwb.de/chents/reference">reference on jrwb.de</a>.</p>
</div>
</div>
@@ -119,7 +112,13 @@
</ul>
</div>
- </div>
+ <div class="dev-status">
+<h2>Dev status</h2>
+<ul class="list-unstyled">
+<li><a href="https://travis-ci.com/jranke/chents"><img src="https://travis-ci.com/jranke/chents.svg?branch=master" alt="Build Status"></a></li>
+</ul>
+</div>
+</div>
</div>
<footer><div class="copyright">
diff --git a/docs/reference/chent.html b/docs/reference/chent.html
index aa367f6..1608eb0 100644
--- a/docs/reference/chent.html
+++ b/docs/reference/chent.html
@@ -159,7 +159,9 @@ configured for use with PythonInR</p></dd>
#&gt; PubChem synonyms (up to 10):
#&gt; [1] "957" "1-octanol" "Octan-1-ol" "octanol"
#&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>$<span class='fu'>new</span>(<span class='st'>"caffeine"</span>)</div><div class='output co'>#&gt; <span class='message'>PubChem:</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON</span></div><div class='output co'>#&gt; <span class='message'>https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON</span></div><div class='output co'>#&gt; <span class='message'>Trying to get chemical information from RDKit using PubChem_Canonical SMILES</span>
+#&gt; [9] "caprylic alcohol" "n-Octyl alcohol" </div><div class='input'><span class='kw'>if</span> (<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/ns-load'>requireNamespace</a></span>(<span class='st'>"grConvert"</span>)) {
+ <span class='fu'><a href='https://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span>(<span class='no'>oct</span>)
+}</div><div class='input'><span class='no'>caffeine</span> <span class='kw'>&lt;-</span> <span class='no'>chent</span>$<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
@@ -172,7 +174,9 @@ configured for use with PythonInR</p></dd>
#&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'><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>
+#&gt; [9] "Koffein" "Mateina" </div><div class='input'><span class='kw'>if</span> (<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/ns-load'>requireNamespace</a></span>(<span class='st'>"grConvert"</span>)) {
+ <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>
diff --git a/docs/reference/plot.chent.html b/docs/reference/plot.chent.html
index cde7a87..cc4d376 100644
--- a/docs/reference/plot.chent.html
+++ b/docs/reference/plot.chent.html
@@ -141,7 +141,9 @@
#&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'><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>
+#&gt; [9] "Koffein" "Mateina" </div><div class='input'><span class='kw'>if</span> (<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/ns-load'>requireNamespace</a></span>(<span class='st'>"grConvert"</span>)) {
+ <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>
diff --git a/inst/examples/caffeine.R b/inst/examples/caffeine.R
index 29a7e0b..f5711f3 100644
--- a/inst/examples/caffeine.R
+++ b/inst/examples/caffeine.R
@@ -1,3 +1,5 @@
caffeine <- chent$new("caffeine")
print(caffeine)
-plot(caffeine)
+if (requireNamespace("grConvert")) {
+ plot(caffeine)
+}
diff --git a/inst/examples/octanol.R b/inst/examples/octanol.R
index 3e42c38..b13d9ce 100644
--- a/inst/examples/octanol.R
+++ b/inst/examples/octanol.R
@@ -1,3 +1,5 @@
oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")
print(oct)
-plot(oct)
+if (requireNamespace("grConvert")) {
+ plot(oct)
+}
diff --git a/man/chent.Rd b/man/chent.Rd
index 8d85de1..a90a3b3 100644
--- a/man/chent.Rd
+++ b/man/chent.Rd
@@ -55,9 +55,13 @@ configured for use with PythonInR}
\examples{
oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")
print(oct)
-plot(oct)
+if (requireNamespace("grConvert")) {
+ plot(oct)
+}
caffeine <- chent$new("caffeine")
print(caffeine)
-plot(caffeine)
+if (requireNamespace("grConvert")) {
+ plot(caffeine)
+}
}
\keyword{data}
diff --git a/man/plot.chent.Rd b/man/plot.chent.Rd
index 416675d..a406533 100644
--- a/man/plot.chent.Rd
+++ b/man/plot.chent.Rd
@@ -17,5 +17,7 @@ Plot method for chent objects
\examples{
caffeine <- chent$new("caffeine")
print(caffeine)
-plot(caffeine)
+if (requireNamespace("grConvert")) {
+ plot(caffeine)
+}
}

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