chent. chents 0.2-3

An R6 class for chemical entities with associated data

Usage

chent

- -

Format

- -

An R6Class generator object

- -

Description

- -

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.

- -

Fields

- -

identifier: The identifier that was used to initiate the object, with attribute 'source'
inchikey: InChI Key, with attribute 'source'
smiles: SMILES code, with attribute 'source'
mw: Molecular weight, with attribute 'source'
pubchem: List of information retreived from PubChem
rdkit: List of information obtained with RDKit, if installed and -configured for use with PythonInR
Picture: Graph as a picture object obtained using grImport
chyaml: List of information obtained from a YAML file
degradation: List of degradation endpoints

- -

Examples

oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")

-PubChem: -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON -Found 1 entries in PubChem, using the first one. -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,ExactMass,MonoisotopicMass,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount,RotatableBondCount,HeavyAtomCount,IsotopeAtomCount,AtomStereoCount,DefinedAtomStereoCount,UndefinedAtomStereoCount,BondStereoCount,DefinedBondStereoCount,UndefinedBondStereoCount,CovalentUnitCount,Volume3D,XStericQuadrupole3D,YStericQuadrupole3D,ZStericQuadrupole3D,FeatureCount3D,FeatureAcceptorCount3D,FeatureDonorCount3D,FeatureAnionCount3D,FeatureCationCount3D,FeatureRingCount3D,FeatureHydrophobeCount3D,ConformerModelRMSD3D,EffectiveRotorCount3D,ConformerCount3D,Fingerprint2D/JSON -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON -Loading required namespace: PythonInR - -Initialize Python Version 2.7.9 (default, Jun 29 2016, 13:11:10) -[GCC 4.9.2] - -Trying to get chemical information from RDKit using user SMILES -CCCCCCCCO -Did not find chyaml file ./1-octanol.yaml -

print(oct)

<chent> -Identifier $identifier 1-octanol -InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N -SMILES string $smiles: - user PubChem_Canonical - "CCCCCCCCO" "CCCCCCCCO" -Molecular weight $mw: 130.2 -PubChem synonyms (up to 10): - [1] "957" "1-octanol" "Octan-1-ol" "octanol" - [5] "N-octanol" "Octyl alcohol" "Capryl alcohol" "n-Octyl alcohol" - [9] "caprylic alcohol" "111-87-5" -

plot(oct)

caffeine <- chent$new("caffeine")

-PubChem: -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON -Found 1 entries in PubChem, using the first one. -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,ExactMass,MonoisotopicMass,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount,RotatableBondCount,HeavyAtomCount,IsotopeAtomCount,AtomStereoCount,DefinedAtomStereoCount,UndefinedAtomStereoCount,BondStereoCount,DefinedBondStereoCount,UndefinedBondStereoCount,CovalentUnitCount,Volume3D,XStericQuadrupole3D,YStericQuadrupole3D,ZStericQuadrupole3D,FeatureCount3D,FeatureAcceptorCount3D,FeatureDonorCount3D,FeatureAnionCount3D,FeatureCationCount3D,FeatureRingCount3D,FeatureHydrophobeCount3D,ConformerModelRMSD3D,EffectiveRotorCount3D,ConformerCount3D,Fingerprint2D/JSON -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON -Trying to get chemical information from RDKit using PubChem_Canonical SMILES -CN1C=NC2=C1C(=O)N(C(=O)N2C)C -Did not find chyaml file ./caffeine.yaml -

print(caffeine)

<chent> -Identifier $identifier caffeine -InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N -SMILES string $smiles: - PubChem_Canonical -"CN1C=NC2=C1C(=O)N(C(=O)N2C)C" -Molecular weight $mw: 194.2 -PubChem synonyms (up to 10): - [1] "2519" "caffeine" - [3] "1,3,7-Trimethylxanthine" "Methyltheobromine" - [5] "Guaranine" "Cafeina" - [7] "Koffein" "Mateina" - [9] "Thein" "Theine" -

plot(caffeine)

- -

Draw SVG graph from a chent object using RDKit

Usage

draw_svg.chent(x, width = 300, height = 150,
-  filename = paste0(names(x$identifier), ".svg"), subdir = "svg")

- -

Arguments

x: The chent object to be plotted
width: The desired width in pixels
height: The desired height in pixels
filename: The filename
subdir: The path to which the file should be written

- -

Description

- -

Draw SVG graph from a chent object using RDKit

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') - .appendTo(document.body) - - if (this.options.backdrop != 'static') { - this.$backdrop.click($.proxy(this.hide, this)) - } - - if (doAnimate) this.$backdrop[0].offsetWidth // force reflow - - this.$backdrop.addClass('in') - - doAnimate ? - this.$backdrop.one($.support.transition.end, callback) : - callback() - - } else if (!this.isShown && this.$backdrop) { - this.$backdrop.removeClass('in') - - $.support.transition && this.$element.hasClass('fade')? - this.$backdrop.one($.support.transition.end, $.proxy(removeBackdrop, this)) : - removeBackdrop.call(this) - - } else if (callback) { - callback() - } - } - - function removeBackdrop() { - this.$backdrop.remove() - this.$backdrop = null - } - - function escape() { - var that = this - if (this.isShown && this.options.keyboard) { - $(document).on('keyup.dismiss.modal', function ( e ) { - e.which == 27 && that.hide() - }) - } else if (!this.isShown) { - $(document).off('keyup.dismiss.modal') - } - } - - - /* MODAL PLUGIN DEFINITION - * ======================= */ - - $.fn.modal = function (option) { - return this.each(function () { - var $this = $(this) - , data = $this.data('modal') - , options = $.extend({}, $.fn.modal.defaults, $this.data(), typeof option == 'object' && option) - if (!data) $this.data('modal', (data = new Modal(this, options))) - if (typeof option == 'string') data[option]() - else if (options.show) data.show() - }) - } - - $.fn.modal.defaults = { - backdrop: true - , keyboard: true - , show: true - } - - $.fn.modal.Constructor = Modal - - - /* MODAL DATA-API - * ============== */ - - $(function () { - $('body').on('click.modal.data-api', '[data-toggle="modal"]', function ( e ) { - var $this = $(this), href - , $target = $($this.attr('data-target') || (href = $this.attr('href')) && href.replace(/.*(?=#[^\s]+$)/, '')) //strip for ie7 - , option = $target.data('modal') ? 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'html' : 'text'](title) - $tip.removeClass('fade in top bottom left right') - } - - , hide: function () { - var that = this - , $tip = this.tip() - - $tip.removeClass('in') - - function removeWithAnimation() { - var timeout = setTimeout(function () { - $tip.off($.support.transition.end).remove() - }, 500) - - $tip.one($.support.transition.end, function () { - clearTimeout(timeout) - $tip.remove() - }) - } - - $.support.transition && this.$tip.hasClass('fade') ? - removeWithAnimation() : - $tip.remove() - } - - , fixTitle: function () { - var $e = this.$element - if ($e.attr('title') || typeof($e.attr('data-original-title')) != 'string') { - $e.attr('data-original-title', $e.attr('title') || '').removeAttr('title') - } - } - - , hasContent: function () { - return this.getTitle() - } - - , getPosition: function (inside) { - return $.extend({}, (inside ? {top: 0, left: 0} : this.$element.offset()), { - width: this.$element[0].offsetWidth - , height: this.$element[0].offsetHeight - }) - } - - , getTitle: function () { - var title - , $e = this.$element - , o = this.options - - title = $e.attr('data-original-title') - || (typeof o.title == 'function' ? o.title.call($e[0]) : o.title) - - return title - } - - , tip: function () { - return this.$tip = this.$tip || $(this.options.template) - } - - , validate: function () { - if (!this.$element[0].parentNode) { - this.hide() - this.$element = null - this.options = null - } - } - - , enable: function () { - this.enabled = true - } - - , disable: function () { - this.enabled = false - } - - , toggleEnabled: function () { - this.enabled = !this.enabled - } - - , toggle: function () { - this[this.tip().hasClass('in') ? 'hide' : 'show']() - } - - } - - - /* TOOLTIP PLUGIN DEFINITION - * ========================= */ - - $.fn.tooltip = function ( option ) { - return this.each(function () { - var $this = $(this) - , data = $this.data('tooltip') - , options = typeof option == 'object' && option - if (!data) $this.data('tooltip', (data = new Tooltip(this, options))) - if (typeof option == 'string') data[option]() - }) - } - - $.fn.tooltip.Constructor = Tooltip - - $.fn.tooltip.defaults = { - animation: true - , placement: 'top' - , selector: false - , template: '' - , trigger: 'hover' - , title: '' - , delay: 0 - } - -}(window.jQuery); -/* =========================================================== - * bootstrap-popover.js v2.0.4 - * http://twitter.github.com/bootstrap/javascript.html#popovers - * =========================================================== - * Copyright 2012 Twitter, Inc. - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - * =========================================================== */ - - -!function ($) { - - "use strict"; // jshint ;_; - - - /* POPOVER PUBLIC CLASS DEFINITION - * =============================== */ - - var Popover = function ( element, options ) { - this.init('popover', element, options) - } - - - /* NOTE: POPOVER EXTENDS BOOTSTRAP-TOOLTIP.js - ========================================== */ - - Popover.prototype = $.extend({}, $.fn.tooltip.Constructor.prototype, { - - constructor: Popover - - , setContent: function () { - var $tip = this.tip() - , title = this.getTitle() - , content = this.getContent() - - $tip.find('.popover-title')[this.isHTML(title) ? 'html' : 'text'](title) - $tip.find('.popover-content > *')[this.isHTML(content) ? 'html' : 'text'](content) - - $tip.removeClass('fade top bottom left right in') - } - - , hasContent: function () { - return this.getTitle() || this.getContent() - } - - , getContent: function () { - var content - , $e = this.$element - , o = this.options - - content = $e.attr('data-content') - || (typeof o.content == 'function' ? o.content.call($e[0]) : o.content) - - return content - } - - , tip: function () { - if (!this.$tip) { - this.$tip = $(this.options.template) - } - return this.$tip - } - - }) - - - /* POPOVER PLUGIN DEFINITION - * ======================= */ - - $.fn.popover = function (option) { - return this.each(function () { - var $this = $(this) - , data = $this.data('popover') - , options = typeof option == 'object' && option - if (!data) $this.data('popover', (data = new Popover(this, options))) - if (typeof option == 'string') data[option]() - }) - } - - $.fn.popover.Constructor = Popover - - $.fn.popover.defaults = $.extend({} , $.fn.tooltip.defaults, { - placement: 'right' - , content: '' - , template: '' - }) - -}(window.jQuery);/* ============================================================= - * bootstrap-scrollspy.js v2.0.4 - * http://twitter.github.com/bootstrap/javascript.html#scrollspy - * ============================================================= - * Copyright 2012 Twitter, Inc. - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - * ============================================================== */ - - -!function ($) { - - "use strict"; // jshint ;_; - - - /* SCROLLSPY CLASS DEFINITION - * ========================== */ - - function ScrollSpy( element, options) { - var process = $.proxy(this.process, this) - , $element = $(element).is('body') ? $(window) : $(element) - , href - this.options = $.extend({}, $.fn.scrollspy.defaults, options) - this.$scrollElement = $element.on('scroll.scroll.data-api', process) - this.selector = (this.options.target - || ((href = $(element).attr('href')) && href.replace(/.*(?=#[^\s]+$)/, '')) //strip for ie7 - || '') + ' .nav li > a' - this.$body = $('body') - this.refresh() - this.process() - } - - ScrollSpy.prototype = { - - constructor: ScrollSpy - - , refresh: function () { - var self = this - , $targets - - this.offsets = $([]) - this.targets = $([]) - - $targets = this.$body - .find(this.selector) - .map(function () { - var $el = $(this) - , href = $el.data('target') || $el.attr('href') - , $href = /^#\w/.test(href) && $(href) - return ( $href - && href.length - && [[ $href.position().top, href ]] ) || null - }) - .sort(function (a, b) { return a[0] - b[0] }) - .each(function () { - self.offsets.push(this[0]) - self.targets.push(this[1]) - }) - } - - , process: function () { - var scrollTop = this.$scrollElement.scrollTop() + this.options.offset - , scrollHeight = this.$scrollElement[0].scrollHeight || this.$body[0].scrollHeight - , maxScroll = scrollHeight - this.$scrollElement.height() - , offsets = this.offsets - , targets = this.targets - , activeTarget = this.activeTarget - , i - - if (scrollTop >= maxScroll) { - return activeTarget != (i = targets.last()[0]) - && this.activate ( i ) - } - - for (i = offsets.length; i--;) { - activeTarget != targets[i] - && scrollTop >= offsets[i] - && (!offsets[i + 1] || scrollTop <= offsets[i + 1]) - && this.activate( targets[i] ) - } - } - - , activate: function (target) { - var active - , selector - - this.activeTarget = target - - $(this.selector) - .parent('.active') - .removeClass('active') - - selector = this.selector - + '[data-target="' + target + '"],' - + this.selector + '[href="' + target + '"]' - - active = $(selector) - .parent('li') - .addClass('active') - - if (active.parent('.dropdown-menu')) { - active = active.closest('li.dropdown').addClass('active') - } - - active.trigger('activate') - } - - } - - - /* SCROLLSPY PLUGIN DEFINITION - * =========================== */ - - $.fn.scrollspy = function ( option ) { - return this.each(function () { - var $this = $(this) - , data = $this.data('scrollspy') - , options = typeof option == 'object' && option - if (!data) $this.data('scrollspy', (data = new ScrollSpy(this, options))) - if (typeof option == 'string') data[option]() - }) - } - - $.fn.scrollspy.Constructor = ScrollSpy - - $.fn.scrollspy.defaults = { - offset: 10 - } - - - /* SCROLLSPY DATA-API - * ================== */ - - $(function () { - $('[data-spy="scroll"]').each(function () { - var $spy = $(this) - $spy.scrollspy($spy.data()) - }) - }) - -}(window.jQuery);/* ======================================================== - * bootstrap-tab.js v2.0.4 - * http://twitter.github.com/bootstrap/javascript.html#tabs - * ======================================================== - * Copyright 2012 Twitter, Inc. - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - * ======================================================== */ - - -!function ($) { - - "use strict"; // jshint ;_; - - - /* TAB CLASS DEFINITION - * ==================== */ - - var Tab = function ( element ) { - this.element = $(element) - } - - Tab.prototype = { - - constructor: Tab - - , show: function () { - var $this = this.element - , $ul = $this.closest('ul:not(.dropdown-menu)') - , selector = $this.attr('data-target') - , previous - , $target - , e - - if (!selector) { - selector = $this.attr('href') - selector = selector && selector.replace(/.*(?=#[^\s]*$)/, '') //strip for ie7 - } - - if ( $this.parent('li').hasClass('active') ) return - - previous = $ul.find('.active a').last()[0] - - e = $.Event('show', { - relatedTarget: previous - }) - - $this.trigger(e) - - if (e.isDefaultPrevented()) return - - $target = $(selector) - - this.activate($this.parent('li'), $ul) - this.activate($target, $target.parent(), function () { - $this.trigger({ - type: 'shown' - , relatedTarget: previous - }) - }) - } - - , activate: function ( element, container, callback) { - var $active = container.find('> .active') - , transition = callback - && $.support.transition - && $active.hasClass('fade') - - function next() { - $active - .removeClass('active') - .find('> .dropdown-menu > .active') - .removeClass('active') - - element.addClass('active') - - if (transition) { - element[0].offsetWidth // reflow for transition - element.addClass('in') - } else { - element.removeClass('fade') - } - - if ( element.parent('.dropdown-menu') ) { - element.closest('li.dropdown').addClass('active') - } - - callback && callback() - } - - transition ? - $active.one($.support.transition.end, next) : - next() - - $active.removeClass('in') - } - } - - - /* TAB PLUGIN DEFINITION - * ===================== */ - - $.fn.tab = function ( option ) { - return this.each(function () { - var $this = $(this) - , data = $this.data('tab') - if (!data) $this.data('tab', (data = new Tab(this))) - if (typeof option == 'string') data[option]() - }) - } - - $.fn.tab.Constructor = Tab - - - /* TAB DATA-API - * ============ */ - - $(function () { - $('body').on('click.tab.data-api', '[data-toggle="tab"], [data-toggle="pill"]', function (e) { - e.preventDefault() - $(this).tab('show') - }) - }) - -}(window.jQuery);/* ============================================================= - * bootstrap-typeahead.js v2.0.4 - * http://twitter.github.com/bootstrap/javascript.html#typeahead - * ============================================================= - * Copyright 2012 Twitter, Inc. - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - * ============================================================ */ - - -!function($){ - - "use strict"; // jshint ;_; - - - /* TYPEAHEAD PUBLIC CLASS DEFINITION - * ================================= */ - - var Typeahead = function (element, options) { - this.$element = $(element) - this.options = $.extend({}, $.fn.typeahead.defaults, options) - this.matcher = this.options.matcher || this.matcher - this.sorter = this.options.sorter || this.sorter - this.highlighter = this.options.highlighter || this.highlighter - this.updater = this.options.updater || this.updater - this.$menu = $(this.options.menu).appendTo('body') - this.source = this.options.source - this.shown = false - this.listen() - } - - Typeahead.prototype = { - - constructor: Typeahead - - , select: function () { - var val = this.$menu.find('.active').attr('data-value') - this.$element - .val(this.updater(val)) - .change() - return this.hide() - } - - , updater: function (item) { - return item - } - - , show: function () { - var pos = $.extend({}, this.$element.offset(), { - height: this.$element[0].offsetHeight - }) - - this.$menu.css({ - top: pos.top + pos.height - , left: pos.left - }) - - this.$menu.show() - this.shown = true - return this - } - - , hide: function () { - this.$menu.hide() - this.shown = false - return this - } - - , lookup: function (event) { - var that = this - , items - , q - - this.query = this.$element.val() - - if (!this.query) { - return this.shown ? this.hide() : this - } - - items = $.grep(this.source, function (item) { - return that.matcher(item) - }) - - items = this.sorter(items) - - if (!items.length) { - return this.shown ? this.hide() : this - } - - return this.render(items.slice(0, this.options.items)).show() - } - - , matcher: function (item) { - return ~item.toLowerCase().indexOf(this.query.toLowerCase()) - } - - , sorter: function (items) { - var beginswith = [] - , caseSensitive = [] - , caseInsensitive = [] - , item - - while (item = items.shift()) { - if (!item.toLowerCase().indexOf(this.query.toLowerCase())) beginswith.push(item) - else if (~item.indexOf(this.query)) caseSensitive.push(item) - else caseInsensitive.push(item) - } - - return beginswith.concat(caseSensitive, caseInsensitive) - } - - , highlighter: function (item) { - var query = this.query.replace(/[\-\[\]{}()*+?.,\\\^$|#\s]/g, '\\$&') - return item.replace(new RegExp('(' + query + ')', 'ig'), function ($1, match) { - return '' + match + '' - }) - } - - , render: function (items) { - var that = this - - items = $(items).map(function (i, item) { - i = $(that.options.item).attr('data-value', item) - i.find('a').html(that.highlighter(item)) - return i[0] - }) - - items.first().addClass('active') - this.$menu.html(items) - return this - } - - , next: function (event) { - var active = this.$menu.find('.active').removeClass('active') - , next = active.next() - - if (!next.length) { - next = $(this.$menu.find('li')[0]) - } - - next.addClass('active') - } - - , prev: function (event) { - var active = this.$menu.find('.active').removeClass('active') - , prev = active.prev() - - if (!prev.length) { - prev = this.$menu.find('li').last() - } - - prev.addClass('active') - } - - , listen: function () { - this.$element - .on('blur', $.proxy(this.blur, this)) - .on('keypress', $.proxy(this.keypress, this)) - .on('keyup', $.proxy(this.keyup, this)) - - if ($.browser.webkit || $.browser.msie) { - this.$element.on('keydown', $.proxy(this.keypress, this)) - } - - this.$menu - .on('click', $.proxy(this.click, this)) - .on('mouseenter', 'li', $.proxy(this.mouseenter, this)) - } - - , keyup: function (e) { - switch(e.keyCode) { - case 40: // down arrow - case 38: // up arrow - break - - case 9: // tab - case 13: // enter - if (!this.shown) return - this.select() - break - - case 27: // escape - if (!this.shown) return - this.hide() - break - - default: - this.lookup() - } - - e.stopPropagation() - e.preventDefault() - } - - , keypress: function (e) { - if (!this.shown) return - - switch(e.keyCode) { - case 9: // tab - case 13: // enter - case 27: // escape - e.preventDefault() - break - - case 38: // up arrow - if (e.type != 'keydown') break - e.preventDefault() - this.prev() - break - - case 40: // down arrow - if (e.type != 'keydown') break - e.preventDefault() - this.next() - break - } - - e.stopPropagation() - } - - , blur: function (e) { - var that = this - setTimeout(function () { that.hide() }, 150) - } - - , click: function (e) { - e.stopPropagation() - e.preventDefault() - this.select() - } - - , mouseenter: function (e) { - this.$menu.find('.active').removeClass('active') - $(e.currentTarget).addClass('active') - } - - } - - - /* TYPEAHEAD PLUGIN DEFINITION - * =========================== */ - - $.fn.typeahead = function (option) { - return this.each(function () { - var $this = $(this) - , data = $this.data('typeahead') - , options = typeof option == 'object' && option - if (!data) $this.data('typeahead', (data = new Typeahead(this, options))) - if (typeof option == 'string') data[option]() - }) - } - - $.fn.typeahead.defaults = { - source: [] - , items: 8 - , menu: '' - , item: '

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An R6 class for chemical entities with associated data

Usage

Format

Description

Fields

Examples

Draw SVG graph from a chent object using RDKit

Usage

Arguments

Description

An R6 class for pesticidal active ingredients and associated data

Usage

Format

Description

Fields

Examples

Plot method for chent objects

Usage

Arguments

Description

Examples

R6 class for holding a product with at least one active ingredient

Usage

Format

Description

Fields

Printing method for chent objects

Usage

Arguments

Description

Printing method for pai objects (pesticidal active ingredients)

Usage

Arguments

Description

Function reference

Class definitions

Other