{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<style>\n",
       "        .bk-notebook-logo {\n",
       "            display: block;\n",
       "            width: 20px;\n",
       "            height: 20px;\n",
       "            background-image: url(data:image/png;base64,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);\n",
       "        }\n",
       "    </style>\n",
       "    <div>\n",
       "        <a href=\"https://bokeh.org\" target=\"_blank\" class=\"bk-notebook-logo\"></a>\n",
       "        <span id=\"d8af742b-d92e-41af-90c9-a7d0fe1cb348\">Loading BokehJS ...</span>\n",
       "    </div>\n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/javascript": "(function(root) {\n  function now() {\n    return new Date();\n  }\n\n  const force = true;\n\n  if (typeof root._bokeh_onload_callbacks === \"undefined\" || force === true) {\n    root._bokeh_onload_callbacks = [];\n    root._bokeh_is_loading = undefined;\n  }\n\nconst JS_MIME_TYPE = 'application/javascript';\n  const HTML_MIME_TYPE = 'text/html';\n  const EXEC_MIME_TYPE = 'application/vnd.bokehjs_exec.v0+json';\n  const CLASS_NAME = 'output_bokeh rendered_html';\n\n  /**\n   * Render data to the DOM node\n   */\n  function render(props, node) {\n    const script = document.createElement(\"script\");\n    node.appendChild(script);\n  }\n\n  /**\n   * Handle when an output is cleared or removed\n   */\n  function handleClearOutput(event, handle) {\n    const cell = handle.cell;\n\n    const id = cell.output_area._bokeh_element_id;\n    const server_id = cell.output_area._bokeh_server_id;\n    // Clean up Bokeh references\n    if (id != null && id in Bokeh.index) {\n      Bokeh.index[id].model.document.clear();\n      delete Bokeh.index[id];\n    }\n\n    if (server_id !== undefined) {\n      // Clean up Bokeh references\n      const cmd_clean = \"from bokeh.io.state import curstate; print(curstate().uuid_to_server['\" + server_id + \"'].get_sessions()[0].document.roots[0]._id)\";\n      cell.notebook.kernel.execute(cmd_clean, {\n        iopub: {\n          output: function(msg) {\n            const id = msg.content.text.trim();\n            if (id in Bokeh.index) {\n              Bokeh.index[id].model.document.clear();\n              delete Bokeh.index[id];\n            }\n          }\n        }\n      });\n      // Destroy server and session\n      const cmd_destroy = \"import bokeh.io.notebook as ion; ion.destroy_server('\" + server_id + \"')\";\n      cell.notebook.kernel.execute(cmd_destroy);\n    }\n  }\n\n  /**\n   * Handle when a new output is added\n   */\n  function handleAddOutput(event, handle) {\n    const output_area = handle.output_area;\n    const output = handle.output;\n\n    // limit handleAddOutput to display_data with EXEC_MIME_TYPE content only\n    if ((output.output_type != \"display_data\") || (!Object.prototype.hasOwnProperty.call(output.data, EXEC_MIME_TYPE))) {\n      return\n    }\n\n    const toinsert = output_area.element.find(\".\" + CLASS_NAME.split(' ')[0]);\n\n    if (output.metadata[EXEC_MIME_TYPE][\"id\"] !== undefined) {\n      toinsert[toinsert.length - 1].firstChild.textContent = output.data[JS_MIME_TYPE];\n      // store reference to embed id on output_area\n      output_area._bokeh_element_id = output.metadata[EXEC_MIME_TYPE][\"id\"];\n    }\n    if (output.metadata[EXEC_MIME_TYPE][\"server_id\"] !== undefined) {\n      const bk_div = document.createElement(\"div\");\n      bk_div.innerHTML = output.data[HTML_MIME_TYPE];\n      const script_attrs = bk_div.children[0].attributes;\n      for (let i = 0; i < script_attrs.length; i++) {\n        toinsert[toinsert.length - 1].firstChild.setAttribute(script_attrs[i].name, script_attrs[i].value);\n        toinsert[toinsert.length - 1].firstChild.textContent = bk_div.children[0].textContent\n      }\n      // store reference to server id on output_area\n      output_area._bokeh_server_id = output.metadata[EXEC_MIME_TYPE][\"server_id\"];\n    }\n  }\n\n  function register_renderer(events, OutputArea) {\n\n    function append_mime(data, metadata, element) {\n      // create a DOM node to render to\n      const toinsert = this.create_output_subarea(\n        metadata,\n        CLASS_NAME,\n        EXEC_MIME_TYPE\n      );\n      this.keyboard_manager.register_events(toinsert);\n      // Render to node\n      const props = {data: data, metadata: metadata[EXEC_MIME_TYPE]};\n      render(props, toinsert[toinsert.length - 1]);\n      element.append(toinsert);\n      return toinsert\n    }\n\n    /* Handle when an output is cleared or removed */\n    events.on('clear_output.CodeCell', handleClearOutput);\n    events.on('delete.Cell', handleClearOutput);\n\n    /* Handle when a new output is added */\n    events.on('output_added.OutputArea', handleAddOutput);\n\n    /**\n     * Register the mime type and append_mime function with output_area\n     */\n    OutputArea.prototype.register_mime_type(EXEC_MIME_TYPE, append_mime, {\n      /* Is output safe? */\n      safe: true,\n      /* Index of renderer in `output_area.display_order` */\n      index: 0\n    });\n  }\n\n  // register the mime type if in Jupyter Notebook environment and previously unregistered\n  if (root.Jupyter !== undefined) {\n    const events = require('base/js/events');\n    const OutputArea = require('notebook/js/outputarea').OutputArea;\n\n    if (OutputArea.prototype.mime_types().indexOf(EXEC_MIME_TYPE) == -1) {\n      register_renderer(events, OutputArea);\n    }\n  }\n  if (typeof (root._bokeh_timeout) === \"undefined\" || force === true) {\n    root._bokeh_timeout = Date.now() + 5000;\n    root._bokeh_failed_load = false;\n  }\n\n  const NB_LOAD_WARNING = {'data': {'text/html':\n     \"<div style='background-color: #fdd'>\\n\"+\n     \"<p>\\n\"+\n     \"BokehJS does not appear to have successfully loaded. If loading BokehJS from CDN, this \\n\"+\n     \"may be due to a slow or bad network connection. Possible fixes:\\n\"+\n     \"</p>\\n\"+\n     \"<ul>\\n\"+\n     \"<li>re-rerun `output_notebook()` to attempt to load from CDN again, or</li>\\n\"+\n     \"<li>use INLINE resources instead, as so:</li>\\n\"+\n     \"</ul>\\n\"+\n     \"<code>\\n\"+\n     \"from bokeh.resources import INLINE\\n\"+\n     \"output_notebook(resources=INLINE)\\n\"+\n     \"</code>\\n\"+\n     \"</div>\"}};\n\n  function display_loaded() {\n    const el = document.getElementById(\"d8af742b-d92e-41af-90c9-a7d0fe1cb348\");\n    if (el != null) {\n      el.textContent = \"BokehJS is loading...\";\n    }\n    if (root.Bokeh !== undefined) {\n      if (el != null) {\n        el.textContent = \"BokehJS \" + root.Bokeh.version + \" successfully loaded.\";\n      }\n    } else if (Date.now() < root._bokeh_timeout) {\n      setTimeout(display_loaded, 100)\n    }\n  }\n\n  function run_callbacks() {\n    try {\n      root._bokeh_onload_callbacks.forEach(function(callback) {\n        if (callback != null)\n          callback();\n      });\n    } finally {\n      delete root._bokeh_onload_callbacks\n    }\n    console.debug(\"Bokeh: all callbacks have finished\");\n  }\n\n  function load_libs(css_urls, js_urls, callback) {\n    if (css_urls == null) css_urls = [];\n    if (js_urls == null) js_urls = [];\n\n    root._bokeh_onload_callbacks.push(callback);\n    if (root._bokeh_is_loading > 0) {\n      console.debug(\"Bokeh: BokehJS is being loaded, scheduling callback at\", now());\n      return null;\n    }\n    if (js_urls == null || js_urls.length === 0) {\n      run_callbacks();\n      return null;\n    }\n    console.debug(\"Bokeh: BokehJS not loaded, scheduling load and callback at\", now());\n    root._bokeh_is_loading = css_urls.length + js_urls.length;\n\n    function on_load() {\n      root._bokeh_is_loading--;\n      if (root._bokeh_is_loading === 0) {\n        console.debug(\"Bokeh: all BokehJS libraries/stylesheets loaded\");\n        run_callbacks()\n      }\n    }\n\n    function on_error(url) {\n      console.error(\"failed to load \" + url);\n    }\n\n    for (let i = 0; i < css_urls.length; i++) {\n      const url = css_urls[i];\n      const element = document.createElement(\"link\");\n      element.onload = on_load;\n      element.onerror = on_error.bind(null, url);\n      element.rel = \"stylesheet\";\n      element.type = \"text/css\";\n      element.href = url;\n      console.debug(\"Bokeh: injecting link tag for BokehJS stylesheet: \", url);\n      document.body.appendChild(element);\n    }\n\n    for (let i = 0; i < js_urls.length; i++) {\n      const url = js_urls[i];\n      const element = document.createElement('script');\n      element.onload = on_load;\n      element.onerror = on_error.bind(null, url);\n      element.async = false;\n      element.src = url;\n      console.debug(\"Bokeh: injecting script tag for BokehJS library: \", url);\n      document.head.appendChild(element);\n    }\n  };\n\n  function inject_raw_css(css) {\n    const element = document.createElement(\"style\");\n    element.appendChild(document.createTextNode(css));\n    document.body.appendChild(element);\n  }\n\n  const js_urls = [\"https://cdn.bokeh.org/bokeh/release/bokeh-3.1.1.min.js\", \"https://cdn.bokeh.org/bokeh/release/bokeh-gl-3.1.1.min.js\", \"https://cdn.bokeh.org/bokeh/release/bokeh-widgets-3.1.1.min.js\", \"https://cdn.bokeh.org/bokeh/release/bokeh-tables-3.1.1.min.js\", \"https://cdn.bokeh.org/bokeh/release/bokeh-mathjax-3.1.1.min.js\"];\n  const css_urls = [];\n\n  const inline_js = [    function(Bokeh) {\n      inject_raw_css(\"/*!\\n * Copyright (c) 2012 - 2023, Anaconda, Inc., and Bokeh Contributors\\n * All rights reserved.\\n * \\n * Redistribution and use in source and binary forms, with or without modification,\\n * are permitted provided that the following conditions are met:\\n * \\n * Redistributions of source code must retain the above copyright notice,\\n * this list of conditions and the following disclaimer.\\n * \\n * Redistributions in binary form must reproduce the above copyright notice,\\n * this list of conditions and the following disclaimer in the documentation\\n * and/or other materials provided with the distribution.\\n * \\n * Neither the name of Anaconda nor the names of any contributors\\n * may be used to endorse or promote products derived from this software\\n * without specific prior written permission.\\n * \\n * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS \\\"AS IS\\\"\\n * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE\\n * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE\\n * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE\\n * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR\\n * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF\\n * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS\\n * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN\\n * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)\\n * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF\\n * THE POSSIBILITY OF SUCH DAMAGE.\\n */\\n(function(root, factory) {\\n  factory(root[\\\"Bokeh\\\"], undefined);\\n})(this, function(Bokeh, version) {\\n  let define;\\n  return (function(modules, entry, aliases, externals) {\\n    const bokeh = typeof Bokeh !== \\\"undefined\\\" \\u0026\\u0026 (version != null ? Bokeh[version] : Bokeh);\\n    if (bokeh != null) {\\n      return bokeh.register_plugin(modules, entry, aliases);\\n    } else {\\n      throw new Error(\\\"Cannot find Bokeh \\\" + version + \\\". You have to load it prior to loading plugins.\\\");\\n    }\\n  })\\n({\\n\\\"af61f89f3f\\\": function _(e,o,s,t,b){t();const i=e(\\\"tslib\\\").__importStar(e(\\\"e6378f9e46\\\"));s.bokehmol=i;(0,e(\\\"@bokehjs/base\\\").register_models)(i)},\\n\\\"e6378f9e46\\\": function _(e,r,a,t,o){t(),o(\\\"BaseFormatter\\\",e(\\\"ed5e284034\\\").BaseFormatter),o(\\\"BaseHover\\\",e(\\\"a3142aba83\\\").BaseHover),o(\\\"RDKitFormatter\\\",e(\\\"1d76839fb6\\\").RDKitFormatter),o(\\\"RDKitHover\\\",e(\\\"59dcea9792\\\").RDKitHover),o(\\\"SmilesDrawerFormatter\\\",e(\\\"1ebfefbb31\\\").SmilesDrawerFormatter),o(\\\"SmilesDrawerHover\\\",e(\\\"54f47c3230\\\").SmilesDrawerHover)},\\n\\\"ed5e284034\\\": function _(e,t,o,s,r){var _;s();const a=e(\\\"@bokehjs/models/tools/inspectors/customjs_hover\\\");class m extends a.CustomJSHover{constructor(e){super(e)}draw_svg(e){return\\\"\\\"}format(e,t,o){return this.draw_svg(e)}}o.BaseFormatter=m,_=m,m.__name__=\\\"BaseFormatter\\\",m.__module__=\\\"bokehmol.models.base_formatter\\\",_.define((({Int:e})=\\u003e({width:[e,160],height:[e,120]})))},\\n\\\"a3142aba83\\\": function _(i,e,o,I,t){var s;I();const A=i(\\\"@bokehjs/core/dom\\\"),l=i(\\\"@bokehjs/core/util/templating\\\"),r=i(\\\"@bokehjs/core/util/types\\\"),h=i(\\\"@bokehjs/models/tools/inspectors/hover_tool\\\"),n=i(\\\"@bokehjs/styles/icons.css\\\");class a extends h.HoverToolView{_render_tooltips(i,e){var o;const{tooltips:I,smiles_column:t}=this.model,s=e.index;let h=I;if(null===h\\u0026\\u0026(h=\\\"\\\"),!(0,r.isString)(h)){const I=null!==(o=this._template_el)\\u0026\\u0026void 0!==o?o:this._template_el=this._create_template(h);h=this._render_template(I,h,i,e).outerHTML}const n=\\\"\\u003cdiv\\u003e@\\\"+t+\\\"{custom}\\u003c/div\\u003e\\\"+h,a=(0,l.replace_placeholders)({html:n},i,s,this.model.formatters,e);return(0,A.div)(a)}}o.BaseHoverView=a,a.__name__=\\\"BaseHoverView\\\";class _ extends h.HoverTool{get computed_icon(){return\\\"data:image/png;base64,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\\\"}constructor(i){super(i),this.tool_icon=n.tool_icon_hover}}o.BaseHover=_,s=_,_.__name__=\\\"BaseHover\\\",_.__module__=\\\"bokehmol.models.base_hover\\\",s.prototype.default_view=a,s.define((({String:i,Number:e})=\\u003e({smiles_column:[i,\\\"SMILES\\\"],width:[e,160],height:[e,120]}))),s.override({tooltips:[]})},\\n\\\"1d76839fb6\\\": function _(t,i,e,s,o){var r;s();const n=t(\\\"ed5e284034\\\");class _ extends n.BaseFormatter{constructor(t){super(t)}initialize(){super.initialize(),initRDKitModule().then((t=\\u003e{this.RDKitModule=t,console.log(\\\"RDKit version: \\\"+t.version())}))}_setup_options(){return this.RDKitModule.prefer_coordgen(this.prefer_coordgen),this.json_mol_opts=JSON.stringify({removeHs:this.remove_hs,sanitize:this.sanitize,kekulize:this.kekulize}),this.json_draw_opts=JSON.stringify(Object.assign({width:this.width,height:this.height},this.draw_options)),this.json_draw_opts}draw_svg(t){var i;const e=null!==(i=this.json_draw_opts)\\u0026\\u0026void 0!==i?i:this._setup_options(),s=this.RDKitModule.get_mol(t,this.json_mol_opts);if(null!==s\\u0026\\u0026s.is_valid()){const t=s.get_svg_with_highlights(e);return s.delete(),t}return super.draw_svg(t)}}e.RDKitFormatter=_,r=_,_.__name__=\\\"RDKitFormatter\\\",_.__module__=\\\"bokehmol.models.rdkit_formatter\\\",r.define((({Boolean:t,Dict:i,Unknown:e})=\\u003e({prefer_coordgen:[t,!0],remove_hs:[t,!0],sanitize:[t,!0],kekulize:[t,!0],draw_options:[i(e),{}]})))},\\n\\\"59dcea9792\\\": function _(A,e,o,i,t){var r;i();const s=A(\\\"a3142aba83\\\"),n=A(\\\"1d76839fb6\\\");class a extends s.BaseHoverView{initialize(){super.initialize();const{formatters:A,smiles_column:e,width:o,height:i,prefer_coordgen:t,remove_hs:r,sanitize:s,kekulize:a,draw_options:d}=this.model;A[\\\"@\\\"+e]=new n.RDKitFormatter({width:o,height:i,prefer_coordgen:t,remove_hs:r,sanitize:s,kekulize:a,draw_options:d})}}o.RDKitHoverView=a,a.__name__=\\\"RDKitHoverView\\\";class d extends s.BaseHover{get computed_icon(){return\\\"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC\\\"}constructor(A){super(A),this.tool_name=\\\"RDKit Hover\\\"}}o.RDKitHover=d,r=d,d.__name__=\\\"RDKitHover\\\",d.__module__=\\\"bokehmol.models.rdkit_hover\\\",r.prototype.default_view=a,r.define((({Boolean:A,Dict:e,Unknown:o})=\\u003e({prefer_coordgen:[A,!0],remove_hs:[A,!0],sanitize:[A,!0],kekulize:[A,!0],draw_options:[e(o),{}]}))),r.register_alias(\\\"rdkit_hover\\\",(()=\\u003enew d))},\\n\\\"1ebfefbb31\\\": function _(t,e,r,s,i){var o;s();const n=t(\\\"ed5e284034\\\");class a extends n.BaseFormatter{constructor(t){super(t)}initialize(){super.initialize(),this.SmiDrawer=SmiDrawer}_make_svg_element(){const t=document.createElementNS(\\\"http://www.w3.org/2000/svg\\\",\\\"svg\\\");return t.setAttribute(\\\"xmlns\\\",\\\"http://www.w3.org/2000/svg\\\"),t.setAttribute(\\\"xmlns:xlink\\\",\\\"http://www.w3.org/1999/xlink\\\"),t.setAttributeNS(null,\\\"width\\\",\\\"\\\"+this.width),t.setAttributeNS(null,\\\"height\\\",\\\"\\\"+this.height),t.style.backgroundColor=this.background_colour,t}_setup_drawer(){const t=new this.SmiDrawer(this.mol_options,this.reaction_options);return this.drawer=t,t}draw_svg(t){var e;const r=null!==(e=this.drawer)\\u0026\\u0026void 0!==e?e:this._setup_drawer(),s=this._make_svg_element();r.draw(t,s,this.theme);const i=s.outerHTML;return s.remove(),i}}r.SmilesDrawerFormatter=a,o=a,a.__name__=\\\"SmilesDrawerFormatter\\\",a.__module__=\\\"bokehmol.models.smilesdrawer_formatter\\\",o.define((({String:t,Dict:e,Unknown:r})=\\u003e({theme:[t,\\\"light\\\"],background_colour:[t,\\\"transparent\\\"],mol_options:[e(r),{}],reaction_options:[e(r),{}]})))},\\n\\\"54f47c3230\\\": function _(e,o,r,i,t){var s;i();const n=e(\\\"a3142aba83\\\"),a=e(\\\"1ebfefbb31\\\");class l extends n.BaseHoverView{initialize(){super.initialize();const{formatters:e,smiles_column:o,width:r,height:i,theme:t,background_colour:s,mol_options:n,reaction_options:l}=this.model;e[\\\"@\\\"+o]=new a.SmilesDrawerFormatter({width:r,height:i,theme:t,background_colour:s,mol_options:n,reaction_options:l})}}r.SmilesDrawerHoverView=l,l.__name__=\\\"SmilesDrawerHoverView\\\";class _ extends n.BaseHover{constructor(e){super(e),this.tool_name=\\\"SmilesDrawer Hover\\\"}}r.SmilesDrawerHover=_,s=_,_.__name__=\\\"SmilesDrawerHover\\\",_.__module__=\\\"bokehmol.models.smilesdrawer_hover\\\",s.prototype.default_view=l,s.define((({String:e,Dict:o,Unknown:r})=\\u003e({theme:[e,\\\"light\\\"],background_colour:[e,\\\"transparent\\\"],mol_options:[o(r),{}],reaction_options:[o(r),{}]}))),s.register_alias(\\\"smiles_hover\\\",(()=\\u003enew _))},\\n}, \\\"af61f89f3f\\\", {\\\"index\\\":\\\"af61f89f3f\\\",\\\"models/index\\\":\\\"e6378f9e46\\\",\\\"models/base_formatter\\\":\\\"ed5e284034\\\",\\\"models/base_hover\\\":\\\"a3142aba83\\\",\\\"models/rdkit_formatter\\\":\\\"1d76839fb6\\\",\\\"models/rdkit_hover\\\":\\\"59dcea9792\\\",\\\"models/smilesdrawer_formatter\\\":\\\"1ebfefbb31\\\",\\\"models/smilesdrawer_hover\\\":\\\"54f47c3230\\\"}, {});});\\n\");\n    },    function(Bokeh) {\n      /*!\n       * Copyright (c) 2012 - 2023, Anaconda, Inc., and Bokeh Contributors\n       * All rights reserved.\n       * \n       * Redistribution and use in source and binary forms, with or without modification,\n       * are permitted provided that the following conditions are met:\n       * \n       * Redistributions of source code must retain the above copyright notice,\n       * this list of conditions and the following disclaimer.\n       * \n       * Redistributions in binary form must reproduce the above copyright notice,\n       * this list of conditions and the following disclaimer in the documentation\n       * and/or other materials provided with the distribution.\n       * \n       * Neither the name of Anaconda nor the names of any contributors\n       * may be used to endorse or promote products derived from this software\n       * without specific prior written permission.\n       * \n       * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS \"AS IS\"\n       * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE\n       * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE\n       * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE\n       * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR\n       * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF\n       * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS\n       * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN\n       * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)\n       * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF\n       * THE POSSIBILITY OF SUCH DAMAGE.\n       */\n      (function(root, factory) {\n        factory(root[\"Bokeh\"], undefined);\n      })(this, function(Bokeh, version) {\n        let define;\n        return (function(modules, entry, aliases, externals) {\n          const bokeh = typeof Bokeh !== \"undefined\" && (version != null ? Bokeh[version] : Bokeh);\n          if (bokeh != null) {\n            return bokeh.register_plugin(modules, entry, aliases);\n          } else {\n            throw new Error(\"Cannot find Bokeh \" + version + \". You have to load it prior to loading plugins.\");\n          }\n        })\n      ({\n      \"af61f89f3f\": function _(e,o,s,t,b){t();const i=e(\"tslib\").__importStar(e(\"e6378f9e46\"));s.bokehmol=i;(0,e(\"@bokehjs/base\").register_models)(i)},\n      \"e6378f9e46\": function _(e,r,a,t,o){t(),o(\"BaseFormatter\",e(\"ed5e284034\").BaseFormatter),o(\"BaseHover\",e(\"a3142aba83\").BaseHover),o(\"RDKitFormatter\",e(\"1d76839fb6\").RDKitFormatter),o(\"RDKitHover\",e(\"59dcea9792\").RDKitHover),o(\"SmilesDrawerFormatter\",e(\"1ebfefbb31\").SmilesDrawerFormatter),o(\"SmilesDrawerHover\",e(\"54f47c3230\").SmilesDrawerHover)},\n      \"ed5e284034\": function _(e,t,o,s,r){var _;s();const a=e(\"@bokehjs/models/tools/inspectors/customjs_hover\");class m extends a.CustomJSHover{constructor(e){super(e)}draw_svg(e){return\"\"}format(e,t,o){return this.draw_svg(e)}}o.BaseFormatter=m,_=m,m.__name__=\"BaseFormatter\",m.__module__=\"bokehmol.models.base_formatter\",_.define((({Int:e})=>({width:[e,160],height:[e,120]})))},\n      \"a3142aba83\": function _(i,e,o,I,t){var s;I();const A=i(\"@bokehjs/core/dom\"),l=i(\"@bokehjs/core/util/templating\"),r=i(\"@bokehjs/core/util/types\"),h=i(\"@bokehjs/models/tools/inspectors/hover_tool\"),n=i(\"@bokehjs/styles/icons.css\");class a extends h.HoverToolView{_render_tooltips(i,e){var o;const{tooltips:I,smiles_column:t}=this.model,s=e.index;let h=I;if(null===h&&(h=\"\"),!(0,r.isString)(h)){const I=null!==(o=this._template_el)&&void 0!==o?o:this._template_el=this._create_template(h);h=this._render_template(I,h,i,e).outerHTML}const n=\"<div>@\"+t+\"{custom}</div>\"+h,a=(0,l.replace_placeholders)({html:n},i,s,this.model.formatters,e);return(0,A.div)(a)}}o.BaseHoverView=a,a.__name__=\"BaseHoverView\";class _ extends h.HoverTool{get computed_icon(){return\"data:image/png;base64,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\"}constructor(i){super(i),this.tool_icon=n.tool_icon_hover}}o.BaseHover=_,s=_,_.__name__=\"BaseHover\",_.__module__=\"bokehmol.models.base_hover\",s.prototype.default_view=a,s.define((({String:i,Number:e})=>({smiles_column:[i,\"SMILES\"],width:[e,160],height:[e,120]}))),s.override({tooltips:[]})},\n      \"1d76839fb6\": function _(t,i,e,s,o){var r;s();const n=t(\"ed5e284034\");class _ extends n.BaseFormatter{constructor(t){super(t)}initialize(){super.initialize(),initRDKitModule().then((t=>{this.RDKitModule=t,console.log(\"RDKit version: \"+t.version())}))}_setup_options(){return this.RDKitModule.prefer_coordgen(this.prefer_coordgen),this.json_mol_opts=JSON.stringify({removeHs:this.remove_hs,sanitize:this.sanitize,kekulize:this.kekulize}),this.json_draw_opts=JSON.stringify(Object.assign({width:this.width,height:this.height},this.draw_options)),this.json_draw_opts}draw_svg(t){var i;const e=null!==(i=this.json_draw_opts)&&void 0!==i?i:this._setup_options(),s=this.RDKitModule.get_mol(t,this.json_mol_opts);if(null!==s&&s.is_valid()){const t=s.get_svg_with_highlights(e);return s.delete(),t}return super.draw_svg(t)}}e.RDKitFormatter=_,r=_,_.__name__=\"RDKitFormatter\",_.__module__=\"bokehmol.models.rdkit_formatter\",r.define((({Boolean:t,Dict:i,Unknown:e})=>({prefer_coordgen:[t,!0],remove_hs:[t,!0],sanitize:[t,!0],kekulize:[t,!0],draw_options:[i(e),{}]})))},\n      \"59dcea9792\": function _(A,e,o,i,t){var r;i();const s=A(\"a3142aba83\"),n=A(\"1d76839fb6\");class a extends s.BaseHoverView{initialize(){super.initialize();const{formatters:A,smiles_column:e,width:o,height:i,prefer_coordgen:t,remove_hs:r,sanitize:s,kekulize:a,draw_options:d}=this.model;A[\"@\"+e]=new n.RDKitFormatter({width:o,height:i,prefer_coordgen:t,remove_hs:r,sanitize:s,kekulize:a,draw_options:d})}}o.RDKitHoverView=a,a.__name__=\"RDKitHoverView\";class d extends s.BaseHover{get computed_icon(){return\"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC\"}constructor(A){super(A),this.tool_name=\"RDKit Hover\"}}o.RDKitHover=d,r=d,d.__name__=\"RDKitHover\",d.__module__=\"bokehmol.models.rdkit_hover\",r.prototype.default_view=a,r.define((({Boolean:A,Dict:e,Unknown:o})=>({prefer_coordgen:[A,!0],remove_hs:[A,!0],sanitize:[A,!0],kekulize:[A,!0],draw_options:[e(o),{}]}))),r.register_alias(\"rdkit_hover\",(()=>new d))},\n      \"1ebfefbb31\": function _(t,e,r,s,i){var o;s();const n=t(\"ed5e284034\");class a extends n.BaseFormatter{constructor(t){super(t)}initialize(){super.initialize(),this.SmiDrawer=SmiDrawer}_make_svg_element(){const t=document.createElementNS(\"http://www.w3.org/2000/svg\",\"svg\");return t.setAttribute(\"xmlns\",\"http://www.w3.org/2000/svg\"),t.setAttribute(\"xmlns:xlink\",\"http://www.w3.org/1999/xlink\"),t.setAttributeNS(null,\"width\",\"\"+this.width),t.setAttributeNS(null,\"height\",\"\"+this.height),t.style.backgroundColor=this.background_colour,t}_setup_drawer(){const t=new this.SmiDrawer(this.mol_options,this.reaction_options);return this.drawer=t,t}draw_svg(t){var e;const r=null!==(e=this.drawer)&&void 0!==e?e:this._setup_drawer(),s=this._make_svg_element();r.draw(t,s,this.theme);const i=s.outerHTML;return s.remove(),i}}r.SmilesDrawerFormatter=a,o=a,a.__name__=\"SmilesDrawerFormatter\",a.__module__=\"bokehmol.models.smilesdrawer_formatter\",o.define((({String:t,Dict:e,Unknown:r})=>({theme:[t,\"light\"],background_colour:[t,\"transparent\"],mol_options:[e(r),{}],reaction_options:[e(r),{}]})))},\n      \"54f47c3230\": function _(e,o,r,i,t){var s;i();const n=e(\"a3142aba83\"),a=e(\"1ebfefbb31\");class l extends n.BaseHoverView{initialize(){super.initialize();const{formatters:e,smiles_column:o,width:r,height:i,theme:t,background_colour:s,mol_options:n,reaction_options:l}=this.model;e[\"@\"+o]=new a.SmilesDrawerFormatter({width:r,height:i,theme:t,background_colour:s,mol_options:n,reaction_options:l})}}r.SmilesDrawerHoverView=l,l.__name__=\"SmilesDrawerHoverView\";class _ extends n.BaseHover{constructor(e){super(e),this.tool_name=\"SmilesDrawer Hover\"}}r.SmilesDrawerHover=_,s=_,_.__name__=\"SmilesDrawerHover\",_.__module__=\"bokehmol.models.smilesdrawer_hover\",s.prototype.default_view=l,s.define((({String:e,Dict:o,Unknown:r})=>({theme:[e,\"light\"],background_colour:[e,\"transparent\"],mol_options:[o(r),{}],reaction_options:[o(r),{}]}))),s.register_alias(\"smiles_hover\",(()=>new _))},\n      }, \"af61f89f3f\", {\"index\":\"af61f89f3f\",\"models/index\":\"e6378f9e46\",\"models/base_formatter\":\"ed5e284034\",\"models/base_hover\":\"a3142aba83\",\"models/rdkit_formatter\":\"1d76839fb6\",\"models/rdkit_hover\":\"59dcea9792\",\"models/smilesdrawer_formatter\":\"1ebfefbb31\",\"models/smilesdrawer_hover\":\"54f47c3230\"}, {});});\n\n    },\n    function(Bokeh) {\n      Bokeh.set_log_level(\"info\");\n    },\nfunction(Bokeh) {\n    }\n  ];\n\n  function run_inline_js() {\n    if (root.Bokeh !== undefined || force === true) {\n          for (let i = 0; i < inline_js.length; i++) {\n      inline_js[i].call(root, root.Bokeh);\n    }\nif (force === true) {\n        display_loaded();\n      }} else if (Date.now() < root._bokeh_timeout) {\n      setTimeout(run_inline_js, 100);\n    } else if (!root._bokeh_failed_load) {\n      console.log(\"Bokeh: BokehJS failed to load within specified timeout.\");\n      root._bokeh_failed_load = true;\n    } else if (force !== true) {\n      const cell = $(document.getElementById(\"d8af742b-d92e-41af-90c9-a7d0fe1cb348\")).parents('.cell').data().cell;\n      cell.output_area.append_execute_result(NB_LOAD_WARNING)\n    }\n  }\n\n  if (root._bokeh_is_loading === 0) {\n    console.debug(\"Bokeh: BokehJS loaded, going straight to plotting\");\n    run_inline_js();\n  } else {\n    load_libs(css_urls, js_urls, function() {\n      console.debug(\"Bokeh: BokehJS plotting callback run at\", now());\n      run_inline_js();\n    });\n  }\n}(window));",
      "application/vnd.bokehjs_load.v0+json": ""
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "import bokehmol\n",
    "\n",
    "from bokeh.models import ColumnDataSource\n",
    "from bokeh.plotting import figure, show\n",
    "from bokeh.io import output_notebook\n",
    "\n",
    "output_notebook()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Note on JupyterLab:\n",
    "\n",
    "Full compatibility would require too much efforts, but you can still use the library in JupyterLab by simply using `bokehmol.show` instead of `bokeh.plotting.show`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "# example dataset\n",
    "source = ColumnDataSource(\n",
    "    data=dict(\n",
    "        x=[1, 2, 3, 4, 5],\n",
    "        y=[6, 7, 2, 4, 5],\n",
    "        SMILES=[\n",
    "            \"O=C1CCCN1C\",\n",
    "            \"c1ccccc1\",\n",
    "            \"CN1C(=O)N(C)c2ncn(C)c2C1(=O)\",\n",
    "            \"C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C)CCC3C2(C)C1\",\n",
    "            \"CC(=O)OC1=CC=CC=C1C(=O)O\",\n",
    "        ]\n",
    "    )\n",
    ")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The easiest way to use `bokehmol` is to import the package, run the `bokehmol.register_alias()` function, and then specify either `rdkit_hover` or `smiles_hover` in the `tools` parameter of the `bokeh` figure."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "bokehmol.register_alias()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This assumes that your `ColumnDataSource` containing your data has a `SMILES` column.\n",
    "\n",
    "You can then hover over any glyph on the figure to reveal the corresponding structure:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "  <div id=\"ffc5a22e-37aa-47d2-acdf-073567ae45bc\" data-root-id=\"p1004\" style=\"display: contents;\"></div>\n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/javascript": "(function(root) {\n  function embed_document(root) {\n  const docs_json = {\"52a06db9-b085-4193-9885-062f9c885aab\":{\"version\":\"3.1.1\",\"title\":\"Bokeh Application\",\"defs\":[],\"roots\":[{\"type\":\"object\",\"name\":\"Figure\",\"id\":\"p1004\",\"attributes\":{\"height\":300,\"x_range\":{\"type\":\"object\",\"name\":\"DataRange1d\",\"id\":\"p1006\"},\"y_range\":{\"type\":\"object\",\"name\":\"DataRange1d\",\"id\":\"p1005\"},\"x_scale\":{\"type\":\"object\",\"name\":\"LinearScale\",\"id\":\"p1018\"},\"y_scale\":{\"type\":\"object\",\"name\":\"LinearScale\",\"id\":\"p1020\"},\"title\":{\"type\":\"object\",\"name\":\"Title\",\"id\":\"p1007\",\"attributes\":{\"text\":\"Basic RDKit 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 const render_items = [{\"docid\":\"52a06db9-b085-4193-9885-062f9c885aab\",\"roots\":{\"p1004\":\"ffc5a22e-37aa-47d2-acdf-073567ae45bc\"},\"root_ids\":[\"p1004\"]}];\n  root.Bokeh.embed.embed_items_notebook(docs_json, render_items);\n  }\n  if (root.Bokeh !== undefined) {\n    embed_document(root);\n  } else {\n    let attempts = 0;\n    const timer = setInterval(function(root) {\n      if (root.Bokeh !== undefined) {\n        clearInterval(timer);\n        embed_document(root);\n      } else {\n        attempts++;\n        if (attempts > 100) {\n          clearInterval(timer);\n          console.log(\"Bokeh: ERROR: Unable to run BokehJS code because BokehJS library is missing\");\n        }\n      }\n    }, 10, root)\n  }\n})(window);",
      "application/vnd.bokehjs_exec.v0+json": ""
     },
     "metadata": {
      "application/vnd.bokehjs_exec.v0+json": {
       "id": "p1004"
      }
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot = figure(\n",
    "    width=600, height=300,\n",
    "    title=\"Basic RDKit Hover\",\n",
    "    background_fill_color=\"#efefef\",\n",
    "    tools=\"rdkit_hover,pan,wheel_zoom\",\n",
    ")\n",
    "\n",
    "plot.circle(\"x\", \"y\", size=15, line_width=0, fill_color=\"firebrick\", source=source)\n",
    "\n",
    "show(plot)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "  <div id=\"e242fd0f-f0e8-4966-be36-4a3bfffd0248\" data-root-id=\"p1124\" style=\"display: contents;\"></div>\n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/javascript": "(function(root) {\n  function embed_document(root) {\n  const docs_json = {\"08d1ca66-eae2-4f00-9872-517d96570ca8\":{\"version\":\"3.1.1\",\"title\":\"Bokeh Application\",\"defs\":[],\"roots\":[{\"type\":\"object\",\"name\":\"Figure\",\"id\":\"p1124\",\"attributes\":{\"height\":300,\"x_range\":{\"type\":\"object\",\"name\":\"DataRange1d\",\"id\":\"p1126\"},\"y_range\":{\"type\":\"object\",\"name\":\"DataRange1d\",\"id\":\"p1125\"},\"x_scale\":{\"type\":\"object\",\"name\":\"LinearScale\",\"id\":\"p1138\"},\"y_scale\":{\"type\":\"object\",\"name\":\"LinearScale\",\"id\":\"p1140\"},\"title\":{\"type\":\"object\",\"name\":\"Title\",\"id\":\"p1127\",\"attributes\":{\"text\":\"Basic SmilesDrawer Hover\"}},\"renderers\":[{\"type\":\"object\",\"name\":\"GlyphRenderer\",\"id\":\"p1169\",\"attributes\":{\"data_source\":{\"type\":\"object\",\"name\":\"ColumnDataSource\",\"id\":\"p1001\",\"attributes\":{\"selected\":{\"type\":\"object\",\"name\":\"Selection\",\"id\":\"p1003\",\"attributes\":{\"indices\":[],\"line_indices\":[]}},\"selection_policy\":{\"type\":\"object\",\"name\":\"UnionRenderers\",\"id\":\"p1002\"},\"data\":{\"type\":\"map\",\"entries\":[[\"x\",[1,2,3,4,5]],[\"y\",[6,7,2,4,5]],[\"SMILES\",[\"O=C1CCCN1C\",\"c1ccccc1\",\"CN1C(=O)N(C)c2ncn(C)c2C1(=O)\",\"C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C)CCC3C2(C)C1\",\"CC(=O)OC1=CC=CC=C1C(=O)O\"]]]}}},\"view\":{\"type\":\"object\",\"name\":\"CDSView\",\"id\":\"p1170\",\"attributes\":{\"filter\":{\"type\":\"object\",\"name\":\"AllIndices\",\"id\":\"p1171\"}}},\"glyph\":{\"type\":\"object\",\"name\":\"Circle\",\"id\":\"p1166\",\"attributes\":{\"x\":{\"type\":\"field\",\"field\":\"x\"},\"y\":{\"type\":\"field\",\"field\":\"y\"},\"size\":{\"type\":\"value\",\"value\":15},\"line_color\":{\"type\":\"value\",\"value\":\"#1f77b4\"},\"line_width\":{\"type\":\"value\",\"value\":0},\"fill_color\":{\"type\":\"value\",\"value\":\"firebrick\"}}},\"nonselection_glyph\":{\"type\":\"object\",\"name\":\"Circle\",\"id\":\"p1167\",\"attributes\":{\"x\":{\"type\":\"field\",\"field\":\"x\"},\"y\":{\"type\":\"field\",\"field\":\"y\"},\"size\":{\"type\":\"value\",\"value\":15},\"line_color\":{\"type\":\"value\",\"value\":\"#1f77b4\"},\"line_alpha\":{\"type\":\"value\",\"value\":0.1},\"line_width\":{\"type\":\"value\",\"value\":0},\"fill_color\":{\"type\":\"value\",\"value\":\"firebrick\"},\"fill_alpha\":{\"type\":\"value\",\"value\":0.1},\"hatch_alpha\":{\"type\":\"value\",\"value\":0.1}}},\"muted_glyph\":{\"type\":\"object\",\"name\":\"Circle\",\"id\":\"p1168\",\"attributes\":{\"x\":{\"type\":\"field\",\"field\":\"x\"},\"y\":{\"type\":\"field\",\"field\":\"y\"},\"size\":{\"type\":\"value\",\"value\":15},\"line_color\":{\"type\":\"value\",\"value\":\"#1f77b4\"},\"line_alpha\":{\"type\":\"value\",\"value\":0.2},\"line_width\":{\"type\":\"value\",\"value\":0},\"fill_color\":{\"type\":\"value\",\"value\":\"firebrick\"},\"fill_alpha\":{\"type\":\"value\",\"value\":0.2},\"hatch_alpha\":{\"type\":\"value\",\"value\":0.2}}}}}],\"toolbar\":{\"type\":\"object\",\"name\":\"Toolbar\",\"id\":\"p1132\",\"attributes\":{\"tools\":[{\"type\":\"object\",\"name\":\"bokehmol.models.smilesdrawer_hover.SmilesDrawerHover\",\"id\":\"p1156\",\"attributes\":{\"renderers\":\"auto\"}},{\"type\":\"object\",\"name\":\"PanTool\",\"id\":\"p1157\"},{\"type\":\"object\",\"name\":\"WheelZoomTool\",\"id\":\"p1158\"}]}},\"left\":[{\"type\":\"object\",\"name\":\"LinearAxis\",\"id\":\"p1149\",\"attributes\":{\"ticker\":{\"type\":\"object\",\"name\":\"BasicTicker\",\"id\":\"p1151\",\"attributes\":{\"mantissas\":[1,2,5]}},\"formatter\":{\"type\":\"object\",\"name\":\"BasicTickFormatter\",\"id\":\"p1150\"},\"major_label_policy\":{\"type\":\"object\",\"name\":\"AllLabels\",\"id\":\"p1152\"}}}],\"below\":[{\"type\":\"object\",\"name\":\"LinearAxis\",\"id\":\"p1142\",\"attributes\":{\"ticker\":{\"type\":\"object\",\"name\":\"BasicTicker\",\"id\":\"p1144\",\"attributes\":{\"mantissas\":[1,2,5]}},\"formatter\":{\"type\":\"object\",\"name\":\"BasicTickFormatter\",\"id\":\"p1143\"},\"major_label_policy\":{\"type\":\"object\",\"name\":\"AllLabels\",\"id\":\"p1145\"}}}],\"center\":[{\"type\":\"object\",\"name\":\"Grid\",\"id\":\"p1148\",\"attributes\":{\"axis\":{\"id\":\"p1142\"}}},{\"type\":\"object\",\"name\":\"Grid\",\"id\":\"p1155\",\"attributes\":{\"dimension\":1,\"axis\":{\"id\":\"p1149\"}}}],\"background_fill_color\":\"#efefef\"}}],\"callbacks\":{\"type\":\"map\"}}};\n  const render_items = [{\"docid\":\"08d1ca66-eae2-4f00-9872-517d96570ca8\",\"roots\":{\"p1124\":\"e242fd0f-f0e8-4966-be36-4a3bfffd0248\"},\"root_ids\":[\"p1124\"]}];\n  root.Bokeh.embed.embed_items_notebook(docs_json, render_items);\n  }\n  if (root.Bokeh !== undefined) {\n    embed_document(root);\n  } else {\n    let attempts = 0;\n    const timer = setInterval(function(root) {\n      if (root.Bokeh !== undefined) {\n        clearInterval(timer);\n        embed_document(root);\n      } else {\n        attempts++;\n        if (attempts > 100) {\n          clearInterval(timer);\n          console.log(\"Bokeh: ERROR: Unable to run BokehJS code because BokehJS library is missing\");\n        }\n      }\n    }, 10, root)\n  }\n})(window);",
      "application/vnd.bokehjs_exec.v0+json": ""
     },
     "metadata": {
      "application/vnd.bokehjs_exec.v0+json": {
       "id": "p1124"
      }
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot = figure(\n",
    "    width=600, height=300,\n",
    "    title=\"Basic SmilesDrawer Hover\",\n",
    "    background_fill_color=\"#efefef\",\n",
    "    tools=\"smiles_hover,pan,wheel_zoom\",\n",
    ")\n",
    "\n",
    "plot.circle(\"x\", \"y\", size=15, line_width=0, fill_color=\"firebrick\", source=source)\n",
    "\n",
    "show(plot)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "If your SMILES column has a different name, you can instantiate the molecule hover tool directly and parametrize it further. With this, the `bokehmol.register_alias()` call in the example above is not necessary."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "  <div id=\"d1fd5adf-7357-461c-b809-8309bad018a1\" data-root-id=\"p1256\" style=\"display: contents;\"></div>\n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/javascript": "(function(root) {\n  function embed_document(root) {\n  const docs_json = {\"c988ed96-ff40-4ee5-8805-ce8a188f936f\":{\"version\":\"3.1.1\",\"title\":\"Bokeh Application\",\"defs\":[],\"roots\":[{\"type\":\"object\",\"name\":\"Figure\",\"id\":\"p1256\",\"attributes\":{\"height\":300,\"x_range\":{\"type\":\"object\",\"name\":\"DataRange1d\",\"id\":\"p1258\"},\"y_range\":{\"type\":\"object\",\"name\":\"DataRange1d\",\"id\":\"p1257\"},\"x_scale\":{\"type\":\"object\",\"name\":\"LinearScale\",\"id\":\"p1270\"},\"y_scale\":{\"type\":\"object\",\"name\":\"LinearScale\",\"id\":\"p1272\"},\"title\":{\"type\":\"object\",\"name\":\"Title\",\"id\":\"p1259\",\"attributes\":{\"text\":\"Configured RDKit Hover\"}},\"renderers\":[{\"type\":\"object\",\"name\":\"GlyphRenderer\",\"id\":\"p1301\",\"attributes\":{\"data_source\":{\"type\":\"object\",\"name\":\"ColumnDataSource\",\"id\":\"p1001\",\"attributes\":{\"selected\":{\"type\":\"object\",\"name\":\"Selection\",\"id\":\"p1003\",\"attributes\":{\"indices\":[],\"line_indices\":[]}},\"selection_policy\":{\"type\":\"object\",\"name\":\"UnionRenderers\",\"id\":\"p1002\"},\"data\":{\"type\":\"map\",\"entries\":[[\"x\",[1,2,3,4,5]],[\"y\",[6,7,2,4,5]],[\"SMILES\",[\"O=C1CCCN1C\",\"c1ccccc1\",\"CN1C(=O)N(C)c2ncn(C)c2C1(=O)\",\"C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C)CCC3C2(C)C1\",\"CC(=O)OC1=CC=CC=C1C(=O)O\"]]]}}},\"view\":{\"type\":\"object\",\"name\":\"CDSView\",\"id\":\"p1302\",\"attributes\":{\"filter\":{\"type\":\"object\",\"name\":\"AllIndices\",\"id\":\"p1303\"}}},\"glyph\":{\"type\":\"object\",\"name\":\"Circle\",\"id\":\"p1298\",\"attributes\":{\"x\":{\"type\":\"field\",\"field\":\"x\"},\"y\":{\"type\":\"field\",\"field\":\"y\"},\"size\":{\"type\":\"value\",\"value\":15},\"line_color\":{\"type\":\"value\",\"value\":\"#1f77b4\"},\"line_width\":{\"type\":\"value\",\"value\":0},\"fill_color\":{\"type\":\"value\",\"value\":\"firebrick\"}}},\"nonselection_glyph\":{\"type\":\"object\",\"name\":\"Circle\",\"id\":\"p1299\",\"attributes\":{\"x\":{\"type\":\"field\",\"field\":\"x\"},\"y\":{\"type\":\"field\",\"field\":\"y\"},\"size\":{\"type\":\"value\",\"value\":15},\"line_color\":{\"type\":\"value\",\"value\":\"#1f77b4\"},\"line_alpha\":{\"type\":\"value\",\"value\":0.1},\"line_width\":{\"type\":\"value\",\"value\":0},\"fill_color\":{\"type\":\"value\",\"value\":\"firebrick\"},\"fill_alpha\":{\"type\":\"value\",\"value\":0.1},\"hatch_alpha\":{\"type\":\"value\",\"value\":0.1}}},\"muted_glyph\":{\"type\":\"object\",\"name\":\"Circle\",\"id\":\"p1300\",\"attributes\":{\"x\":{\"type\":\"field\",\"field\":\"x\"},\"y\":{\"type\":\"field\",\"field\":\"y\"},\"size\":{\"type\":\"value\",\"value\":15},\"line_color\":{\"type\":\"value\",\"value\":\"#1f77b4\"},\"line_alpha\":{\"type\":\"value\",\"value\":0.2},\"line_width\":{\"type\":\"value\",\"value\":0},\"fill_color\":{\"type\":\"value\",\"value\":\"firebrick\"},\"fill_alpha\":{\"type\":\"value\",\"value\":0.2},\"hatch_alpha\":{\"type\":\"value\",\"value\":0.2}}}}}],\"toolbar\":{\"type\":\"object\",\"name\":\"Toolbar\",\"id\":\"p1264\",\"attributes\":{\"tools\":[{\"type\":\"object\",\"name\":\"PanTool\",\"id\":\"p1288\"},{\"type\":\"object\",\"name\":\"WheelZoomTool\",\"id\":\"p1289\"},{\"type\":\"object\",\"name\":\"bokehmol.models.rdkit_hover.RDKitHover\",\"id\":\"p1293\",\"attributes\":{\"renderers\":\"auto\",\"tooltips\":[[\"smiles\",\"@SMILES\"]],\"draw_options\":{\"type\":\"map\",\"entries\":[[\"comicMode\",true]]}}}]}},\"left\":[{\"type\":\"object\",\"name\":\"LinearAxis\",\"id\":\"p1281\",\"attributes\":{\"ticker\":{\"type\":\"object\",\"name\":\"BasicTicker\",\"id\":\"p1283\",\"attributes\":{\"mantissas\":[1,2,5]}},\"formatter\":{\"type\":\"object\",\"name\":\"BasicTickFormatter\",\"id\":\"p1282\"},\"major_label_policy\":{\"type\":\"object\",\"name\":\"AllLabels\",\"id\":\"p1284\"}}}],\"below\":[{\"type\":\"object\",\"name\":\"LinearAxis\",\"id\":\"p1274\",\"attributes\":{\"ticker\":{\"type\":\"object\",\"name\":\"BasicTicker\",\"id\":\"p1276\",\"attributes\":{\"mantissas\":[1,2,5]}},\"formatter\":{\"type\":\"object\",\"name\":\"BasicTickFormatter\",\"id\":\"p1275\"},\"major_label_policy\":{\"type\":\"object\",\"name\":\"AllLabels\",\"id\":\"p1277\"}}}],\"center\":[{\"type\":\"object\",\"name\":\"Grid\",\"id\":\"p1280\",\"attributes\":{\"axis\":{\"id\":\"p1274\"}}},{\"type\":\"object\",\"name\":\"Grid\",\"id\":\"p1287\",\"attributes\":{\"dimension\":1,\"axis\":{\"id\":\"p1281\"}}}],\"background_fill_color\":\"#efefef\"}}],\"callbacks\":{\"type\":\"map\"}}};\n  const render_items = [{\"docid\":\"c988ed96-ff40-4ee5-8805-ce8a188f936f\",\"roots\":{\"p1256\":\"d1fd5adf-7357-461c-b809-8309bad018a1\"},\"root_ids\":[\"p1256\"]}];\n  root.Bokeh.embed.embed_items_notebook(docs_json, render_items);\n  }\n  if (root.Bokeh !== undefined) {\n    embed_document(root);\n  } else {\n    let attempts = 0;\n    const timer = setInterval(function(root) {\n      if (root.Bokeh !== undefined) {\n        clearInterval(timer);\n        embed_document(root);\n      } else {\n        attempts++;\n        if (attempts > 100) {\n          clearInterval(timer);\n          console.log(\"Bokeh: ERROR: Unable to run BokehJS code because BokehJS library is missing\");\n        }\n      }\n    }, 10, root)\n  }\n})(window);",
      "application/vnd.bokehjs_exec.v0+json": ""
     },
     "metadata": {
      "application/vnd.bokehjs_exec.v0+json": {
       "id": "p1256"
      }
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot = figure(\n",
    "    width=600, height=300,\n",
    "    title=\"Configured RDKit Hover\",\n",
    "    background_fill_color=\"#efefef\",\n",
    "    tools=\"pan,wheel_zoom\",\n",
    ")\n",
    "\n",
    "mol_hover = bokehmol.hover.rdkit(\n",
    "    smiles_column=\"SMILES\",\n",
    "    tooltips=[\n",
    "        (\"smiles\", \"@SMILES\"),\n",
    "    ],\n",
    "    draw_options={\n",
    "        \"comicMode\": True\n",
    "    }\n",
    ")\n",
    "\n",
    "plot.add_tools(mol_hover)\n",
    "plot.circle(\"x\", \"y\", size=15, line_width=0, fill_color=\"firebrick\", source=source)\n",
    "\n",
    "show(plot)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;31mSignature:\u001b[0m\n",
      "\u001b[0mbokehmol\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mhover\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mrdkit\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0msmiles_column\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mstr\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;34m'SMILES'\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mtooltips\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mUnion\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mList\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mTuple\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mstr\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mNoneType\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mwidth\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mint\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;36m160\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mheight\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mint\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;36m120\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mremove_hs\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mbool\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mTrue\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0msanitize\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mbool\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mTrue\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mkekulize\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mbool\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mTrue\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mprefer_coordgen\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mbool\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mTrue\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mdraw_options\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mUnion\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mDict\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mAny\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mNoneType\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[1;33m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mAny\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m\u001b[1;33m)\u001b[0m \u001b[1;33m->\u001b[0m \u001b[1;34m'RDKitHover'\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mDocstring:\u001b[0m\n",
      "Hover tool that uses RDKit.js and the RDKit's Minimal Lib to depict\n",
      "SMILES strings on hover.\n",
      "\n",
      "Notes\n",
      "-----\n",
      "See https://www.npmjs.com/package/@rdkit/rdkit for the readme.\n",
      "\n",
      "Parameters\n",
      "----------\n",
      "smiles_column: str = \"SMILES\"\n",
      "    Column in the `ColumnDataSource` object containing the SMILES string.\n",
      "tooltips: t.Union[str, t.List[t.Tuple[str, str]]] = None\n",
      "    Tooltips to render below the depiction. Can be an HTML string, or a list of\n",
      "    tuples specifying the display name and column name that you want to display.\n",
      "    Column names must be prefixed with `@` (or `$` for bokeh's internal\n",
      "    variables), see bokeh's docs for more info on tooltips formats::\n",
      "\n",
      "        >>> bokehmol.hover.rdkit(\n",
      "        ...     tooltips=[\n",
      "        ...         (\"SMILES\", \"@SMILES\"),\n",
      "        ...         (\"Name\", \"@{Molecule name}\"),\n",
      "        ...     ]\n",
      "        ... )\n",
      "\n",
      "width: int = 160\n",
      "    Image width in pixels\n",
      "height: int = 120\n",
      "    Image height in pixels\n",
      "remove_hs: bool = True\n",
      "    Remove hydrogens from the depiction\n",
      "sanitize: bool = True\n",
      "    Sanitize the molecule\n",
      "kekulize: bool = True\n",
      "    Kekulize the molecule\n",
      "prefer_coordgen: bool = True\n",
      "    Prefer the CoordGen library for macrocycle rendering\n",
      "draw_options: t.Dict[str, t.Any] = None\n",
      "    RDKit's MolDrawOptions to control the style of the drawing:\n",
      "    https://www.rdkitjs.com/#drawing-molecules-all-options.::\n",
      "\n",
      "        >>> bokehmol.hover.rdkit(\n",
      "        ...     draw_options={\n",
      "        ...         \"addAtomIndices\": True,\n",
      "        ...     }\n",
      "        ... )\n",
      "\n",
      "**kwargs: t.Any\n",
      "    Additional parameters passed to bokeh's Hover tool.\n",
      "\n",
      "Returns\n",
      "-------\n",
      "An RDKit-based hover tool ready to be added to a bokeh plot::\n",
      "\n",
      "    >>> from bokeh.plotting import figure\n",
      "    >>> plot = figure(...)\n",
      "    >>> hover_tool = bokehmol.hover.rdkit()\n",
      "    >>> plot.add_tools(hover_tool)\n",
      "\u001b[1;31mFile:\u001b[0m      c:\\users\\bouys\\dev\\bokehmol\\bokehmol\\hover.py\n",
      "\u001b[1;31mType:\u001b[0m      function"
     ]
    }
   ],
   "source": [
    "# options available\n",
    "bokehmol.hover.rdkit?"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Same with SmilesDrawer:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
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   "source": [
    "plot = figure(\n",
    "    width=600, height=300,\n",
    "    title=\"Configured SmilesDrawer Hover\",\n",
    "    background_fill_color=\"#efefef\",\n",
    "    tools=\"pan,wheel_zoom\",\n",
    ")\n",
    "\n",
    "mol_hover = bokehmol.hover.smiles_drawer(\n",
    "    smiles_column=\"SMILES\",\n",
    "    tooltips=[\n",
    "        (\"smiles\", \"@SMILES\"),\n",
    "    ],\n",
    "    theme=\"cyberpunk\",\n",
    "    background_colour=\"#3d3d3b\",\n",
    "    mol_options={\n",
    "        \"atomVisualization\": \"balls\"\n",
    "    }\n",
    ")\n",
    "\n",
    "plot.add_tools(mol_hover)\n",
    "plot.circle(\"x\", \"y\", size=15, line_width=0, fill_color=\"firebrick\", source=source)\n",
    "\n",
    "show(plot)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;31mSignature:\u001b[0m\n",
      "\u001b[0mbokehmol\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mhover\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0msmiles_drawer\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0msmiles_column\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mstr\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;34m'SMILES'\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mtooltips\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mUnion\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mList\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mTuple\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mstr\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mNoneType\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mwidth\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mint\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;36m160\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mheight\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mint\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;36m120\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mtheme\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mLiteral\u001b[0m\u001b[1;33m[\u001b[0m\u001b[1;34m'light'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'dark'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'oldschool'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'solarized'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'solarized-dark'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'matrix'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'github'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'carbon'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'cyberpunk'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'gruvbox'\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;34m'gruvbox-dark'\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;34m'light'\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mbackground_colour\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mstr\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;34m'transparent'\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mmol_options\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mUnion\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mDict\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mAny\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mNoneType\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[0mreaction_options\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mUnion\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mDict\u001b[0m\u001b[1;33m[\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mAny\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mNoneType\u001b[0m\u001b[1;33m]\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m    \u001b[1;33m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[1;33m:\u001b[0m \u001b[0mAny\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;33m\n",
      "\u001b[0m\u001b[1;33m)\u001b[0m \u001b[1;33m->\u001b[0m \u001b[1;34m'SmilesDrawerHover'\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mDocstring:\u001b[0m\n",
      "Hover tool that uses SmilesDrawer to depict SMILES strings on hover.\n",
      "\n",
      "Notes\n",
      "-----\n",
      "See https://github.com/reymond-group/smilesDrawer#readme for the readme.\n",
      "Please cite the SmilesDrawer paper doi:10.1021/acs.jcim.7b00425 if you use this\n",
      "in academic work.\n",
      "\n",
      "Parameters\n",
      "----------\n",
      "smiles_column: str = \"SMILES\"\n",
      "    Column in the `ColumnDataSource` object containing the SMILES string.\n",
      "tooltips: t.Union[str, t.List[t.Tuple[str, str]]] = None\n",
      "    Tooltips to render below the depiction. Can be an HTML string, or a list of\n",
      "    tuples specifying the display name and column name that you want to display.\n",
      "    Column names must be prefixed with `@` (or `$` for bokeh's internal\n",
      "    variables), see bokeh's docs for more info on tooltips formats::\n",
      "\n",
      "        >>> bokehmol.hover.smiles_drawer(\n",
      "        ...     tooltips=[\n",
      "        ...         (\"SMILES\", \"@SMILES\"),\n",
      "        ...         (\"Name\", \"@{Molecule name}\"),\n",
      "        ...     ]\n",
      "        ... )\n",
      "\n",
      "width: int = 160\n",
      "    Image width in pixels\n",
      "height: int = 120\n",
      "    Image height in pixels\n",
      "theme: str = \"light\"\n",
      "    Theme used for the rendering. One of the following list: light, dark,\n",
      "    oldschool, solarized, solarized-dark, matrix, github, carbon, cyberpunk,\n",
      "    gruvbox, gruvbox-dark.\n",
      "background_colour: str = \"transparent\"\n",
      "    Any valid CSS color specification.\n",
      "mol_options: t.Dict[str, t.Any] = None\n",
      "    SmilesDrawer options to control the style of the molecule's drawing:\n",
      "    https://smilesdrawer.surge.sh/playground.html.::\n",
      "\n",
      "        >>> bokehmol.hover.smiles_drawer(\n",
      "        ...     mol_options={\n",
      "        ...         \"atomVisualization\": \"balls\",\n",
      "        ...     }\n",
      "        ... )\n",
      "\n",
      "reaction_options: t.Dict[str, t.Any] = None\n",
      "    Same as above for reaction's drawing.\n",
      "**kwargs: t.Any\n",
      "    Additional parameters passed to bokeh's Hover tool.\n",
      "\n",
      "Returns\n",
      "-------\n",
      "A SmilesDrawer-based hover tool ready to be added to a bokeh plot::\n",
      "\n",
      "    >>> from bokeh.plotting import figure\n",
      "    >>> plot = figure(...)\n",
      "    >>> hover_tool = bokehmol.hover.smiles_drawer()\n",
      "    >>> plot.add_tools(hover_tool)\n",
      "\u001b[1;31mFile:\u001b[0m      c:\\users\\bouys\\dev\\bokehmol\\bokehmol\\hover.py\n",
      "\u001b[1;31mType:\u001b[0m      function"
     ]
    }
   ],
   "source": [
    "# options available\n",
    "bokehmol.hover.smiles_drawer?"
   ]
  }
 ],
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