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iwatobipen/scatterplot_with_tooltip.ipynb

Created June 7, 2020 07:25
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bokeh and rdkit
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scatterplot_with_tooltip.ipynb
{
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" \"<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",
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"\n",
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" 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",
" const hashes = {\"https://cdn.bokeh.org/bokeh/release/bokeh-2.0.2.min.js\": \"ufR9RFnRs6lniiaFvtJziE0YeidtAgBRH6ux2oUItHw5WTvE1zuk9uzhUU/FJXDp\", \"https://cdn.bokeh.org/bokeh/release/bokeh-widgets-2.0.2.min.js\": \"8QM/PGWBT+IssZuRcDcjzwIh1mkOmJSoNMmyYDZbCfXJg3Ap1lEvdVgFuSAwhb/J\", \"https://cdn.bokeh.org/bokeh/release/bokeh-tables-2.0.2.min.js\": \"Jm8cH3Rg0P6UeZhVY5cLy1WzKajUT9KImCY+76hEqrcJt59/d8GPvFHjCkYgnSIn\", \"https://cdn.bokeh.org/bokeh/release/bokeh-gl-2.0.2.min.js\": \"Ozhzj+SI7ywm74aOI/UajcWz+C0NjsPunEVyVIrxzYkB+jA+2tUw8x5xJCbVtK5I\"};\n",
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" }\n",
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"\n",
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" run_inline_js();\n",
" });\n",
" }\n",
"}(window));"
],
"application/vnd.bokehjs_load.v0+json": "\n(function(root) {\n function now() {\n return new Date();\n }\n\n var 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\n \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 var 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 var el = document.getElementById(\"1001\");\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\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() {\n console.error(\"failed to load \" + url);\n }\n\n for (var i = 0; i < css_urls.length; i++) {\n var url = css_urls[i];\n const element = document.createElement(\"link\");\n element.onload = on_load;\n element.onerror = on_error;\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 const hashes = {\"https://cdn.bokeh.org/bokeh/release/bokeh-2.0.2.min.js\": \"ufR9RFnRs6lniiaFvtJziE0YeidtAgBRH6ux2oUItHw5WTvE1zuk9uzhUU/FJXDp\", \"https://cdn.bokeh.org/bokeh/release/bokeh-widgets-2.0.2.min.js\": \"8QM/PGWBT+IssZuRcDcjzwIh1mkOmJSoNMmyYDZbCfXJg3Ap1lEvdVgFuSAwhb/J\", \"https://cdn.bokeh.org/bokeh/release/bokeh-tables-2.0.2.min.js\": \"Jm8cH3Rg0P6UeZhVY5cLy1WzKajUT9KImCY+76hEqrcJt59/d8GPvFHjCkYgnSIn\", \"https://cdn.bokeh.org/bokeh/release/bokeh-gl-2.0.2.min.js\": \"Ozhzj+SI7ywm74aOI/UajcWz+C0NjsPunEVyVIrxzYkB+jA+2tUw8x5xJCbVtK5I\"};\n\n for (var i = 0; i < js_urls.length; i++) {\n var url = js_urls[i];\n var element = document.createElement('script');\n element.onload = on_load;\n element.onerror = on_error;\n element.async = false;\n element.src = url;\n if (url in hashes) {\n element.crossOrigin = \"anonymous\";\n element.integrity = \"sha384-\" + hashes[url];\n }\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 \n var js_urls = [\"https://cdn.bokeh.org/bokeh/release/bokeh-2.0.2.min.js\", \"https://cdn.bokeh.org/bokeh/release/bokeh-widgets-2.0.2.min.js\", \"https://cdn.bokeh.org/bokeh/release/bokeh-tables-2.0.2.min.js\", \"https://cdn.bokeh.org/bokeh/release/bokeh-gl-2.0.2.min.js\"];\n var css_urls = [];\n \n\n var inline_js = [\n function(Bokeh) {\n Bokeh.set_log_level(\"info\");\n },\n function(Bokeh) {\n \n \n }\n ];\n\n function run_inline_js() {\n \n if (root.Bokeh !== undefined || force === true) {\n \n for (var i = 0; i < inline_js.length; i++) {\n inline_js[i].call(root, root.Bokeh);\n }\n if (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 var cell = $(document.getElementById(\"1001\")).parents('.cell').data().cell;\n cell.output_area.append_execute_result(NB_LOAD_WARNING)\n }\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));"
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"import pandas as pd\n",
"import numpy as np\n",
"import os\n",
"from rdkit import Chem\n",
"from rdkit import RDPaths\n",
"from rdkit.Chem.Draw import IPythonConsole\n",
"from rdkit.Chem import Draw\n",
"from rdkit.Chem import AllChem\n",
"from rdkit.Chem.Draw import rdMolDraw2D\n",
"from rdkit.Chem.Draw import MolDraw2DSVG\n",
"\n",
"from bokeh.plotting import ColumnDataSource, figure, output_file, show\n",
"from sklearn.decomposition import PCA\n",
"from rdkit.Chem import AllChem\n",
"from rdkit.Chem import DataStructs\n",
"from bokeh.io import output_notebook\n",
"output_notebook()"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [],
"source": [
"from sqlalchemy import create_engine, MetaData\n",
"from sqlalchemy.orm import sessionmaker\n",
"from sqlalchemy import Table\n",
"from sqlalchemy import Column, BIGINT, Index\n",
"from sqlalchemy.orm import mapper\n",
"from sqlalchemy.ext.declarative import declarative_base\n",
"from razi import rdkit_postgresql\n",
"from razi.rdkit_postgresql.types import Mol\n",
"from razi.rdkit_postgresql.types import Bfp\n",
"from razi.rdkit_postgresql.functions import mol_amw\n",
"db = create_engine('postgres://iwatobipen@localhost:5432/chembl_27',\n",
" #echo=True\n",
" )\n",
"metadata = MetaData(schema='rdk')\n",
"Base = declarative_base()\n",
"class Mols(Base):\n",
" __table__ = Table('mols',\n",
" metadata,\n",
" Column('molregno', BIGINT, primary_key=True),\n",
" Column('m', Mol),\n",
" extend_existing=True,\n",
" )\n",
" __table_args__ = (\n",
" Index('molidx', 'structure',\n",
" postgresql_using='gist'),\n",
" )\n",
" \n",
" def __repr__(self):\n",
" if isinstance(self.m, Chem.Mol):\n",
" return '(%s) < %s >' % (self.molregno, Chem.MolToSmiles(self.m))\n",
" return '(%s) < %s >' % (self.molregno, self.m)\n",
" \n",
" \n",
"class Fps(Base):\n",
" __table__ = Table('fps',\n",
" metadata,\n",
" Column('molregno', BIGINT, primary_key=True),\n",
" Column('torsionbv', Bfp),\n",
" Column('mfp2', Bfp),\n",
" Column('ffp2', Bfp),\n",
" extend_existing=True)"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
"Session = sessionmaker(bind=db)\n",
"session = Session()"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
"data": {
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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f8e71982f30>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"(1) < Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl >\n"
]
},
{
"data": {
"image/png": 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Iy5kGzLJlBNDEiVLrMM/nn38O4EXdAGjGCEcwViItLQ2AyMnXJyoqqlmzZiJ2lJaWplKpvL29baqkRYsWP/zwgzDQefPmTZ48uaioyKZ3NECpVO7atcvLy2vPnj0DBw5MTU215931ycnJKS8vl+ru1eHcOQAw+q2REZmZj/XoMaRbt1CphcgYqX284aBUKgEsMTUktsjCiHFbkpSU5ObmBqB3795Xr161892vX7/er18/AM2bN//+++/teWtdCUOzZs2mTJkyadIkCxE/aXn2WQIoKUlqHeZ5+mkC6McfpdYhY9hGrcaQIUMAbNu2TWohVTh16lSHDh0AeHt7H7L79JuioqKpU6fCjplYv//++1tvvSWSzwA4OTmJ44UBAwbckOXQtKAgAqgmg+XtTfv2BBDXqVmAbdRqiGqia9euSS3EkMzMzKFDhwJwdXW1f9CJ7DI+wELRrbRfJJYpLiZnZ3J0JIkeVx5NQQE5OpKLC3Gw0AJso9YhOztbPL3WNHPePpSWlr788sseHh4ffvihJAKSk5Mff/xxAEFBQdYdHyCKbi2XMGRlZQ0fPlx8kXwpp6ae8pwdos/x4wRQ165S65A3bKPWYf/+/QBCQ0OlFmKWnTt3AggPD5dKgG58gLu7+8aNG+v4aaJhq+glLBAlDOaKbuU5PqC4mI4do927pdZhnlWrCDA9qZTRwTZqHb788ksA8fHxUgsxy6effgpg+vTpEmrIz88fO3Ys/sjEqsXOXb/9lfBEUcJw4sSJ6rxdf3xAo23VXiPeeosA+sc/pNYhbzjhyTqcO3cOprKdpOLBgwcGK3JQ2Lx587Vr1+oysZ5//vnCwsJqvvf69esLFy7s2LFjVFTUihUriouLRQnD7du3DSprLTBp0qT9+/f7+/vv27cvNDQ0JSWlDj9NnXBwwLRpFX/esAHjxkkl5BHIPx9LFkjt4w2E0aNHA1i3bp3UQoiIysvL3dzcvLy89GecREVFAfjpp58kFKaj+uMDROxIv/3VIxu2lpSUbNq0aeLEieZGvMhhfICjI7VvT5cuERGtXy/fp+Zu3QggnlZjGbZR6xAQEABAqo6fBly5cgWAl5eX/qJoY3rx4kWpVBlw/vx53fiAnTt3Gr+gOrEj489csGCBruh2xYoV5l6p1WpF8zeRiWWhN7aNcHKiJUtIHLHI1kZLS0mhIAcH4lkhlmEbtQJardbJycnZ2Vmr1UqthYjol19+ATB06FDdSn5+voODg0KhsL9fWMDk+ABzsSML7a8ePHiwbNmywYMH6w+qXLRo0SNPP3XjA0aOHGmf8QHFxRUpok5OVFRE7dvT5cvytdELFwggf3+pdcgetlErcPr0aQDBwcFSC6ng448/BvA///M/upWjR48CCAkJkVCVScT4AGF/0dHRY8aM0bW/atOmzWuvvZaammrh7SkpKUqlskWLFuItTZs2rWnD1r1794ox67YeH5CWRioVtWlDnp6k1ZKTExHR4sU0c6Z8bXTjRgJoxAipdcgetlErsGbNGgDPPvus1EIqmDVrFgD9qR7ffPMNgPHjx0uoygKrV69WKBQisVTX/kp/IosB2dnZGo2mR48e+jtWjUaTl5dXi7tfu3YtNDQUthkfcP8+aTTUvz8BFf+EhNCFCxU2KjakixdX2OiePWT+h5aARYsIoDlzpNYhe9hGrcA///lPAPPmzZNaSAURERGoWpY6f/58AAsWLJBO1CMQ3ftHjBhhoWRT17BVPImL89/Zs2dbHjFQHWwxPiAlhZRKat68wj09PEippH37Kq4KGyWihATy96exY+nAAXJxofBwkk9z5ORkmjOH5BGVlDVso1Zg4sSJAL7++muphVQgylIzMjJ0K2PGjAGwevVqCVVZxnKqg4gd+fv7C/d0cnKyesNWMT5A1JLWZXzAzZukVlPHjpXbzz59SKMhg8/T2WhhIXl50dixlJJC7doRQH5+HBmvZ7CNWgGRtPjrr79KLYSIKDc3F4Cbm5v++WDnzp0BVDNHXRJEqsNvv/2mv1hYWLh06dJBgwbpHt47d+784Ycf2i5zfsuWLbUbH1BcXPz999/PnPmrk1OFe/r50VtvVaQ0VZPMzIq5TK6uJO30AIB0/UX1j26ByuL6TZvo6acl0CZD2EbryiNnh9iZAwcOiLNC3UpJSYmLi4ujo6O5PErJKSoqEqkOBueh9+7dE/9taxE7qjU1HR8gesiKJ4ABA8a6uFB0NCUl1bKXR0kJqVQVRqxUklQ1q+bSWtlGTcI2WlcszA6RBFGWOnnyZN2KqF964oknJFRlmVOnTplLdXjvvfeWLVtm5wl91RkfcO/evc8//1w0VBWEhIR88sln5gdp1wCNhlxcCKCICJJkeoC5tFa2UZM4m65tYqqNMCnx1CwHzp8/j6pFn6Itv3wUGmOhUFUEx+yMGB+waNGi+fPnz5s378yZM1988YWuiv/YsWOJiYmrVq0qKCgA4OHh8ec//zk+Pl7/8KGOKJXo2hXjxmHPHgwciA0b0K2btT77ERBBZN/OnIlOnXDliuELOnas+ENREfSyexs1XFNfV8zNDpEKYz1yqKa3jAyNXoTsv/vuOzc3t1WrVg0aNOjo0aMLFy4MDAwMDQ1NTEwsLCwMDw/XaDQ3btzQaDRW9FBBeDhSUtCvHy5dwsCBWLfOuh9viFaLtWsRFYUPPqhYUSjw2mt4/33DV168iCtXcOUKvvrKtpLqEbwbrStyMynj3bHcFBpjvIOWCXFxcUFBQbGxscePHx88eHBxcTEAPz+/qVOnvvjii6IbtO3w9UVyMmbOxKpViIvDRx9dfOWVAF2llrU4cgRLl+K773D/PgDcvQvdA4BSiU6d7LcRrr/wbrSuyMqkiouLL1++7OzsLALfArkdOxgjtx29Pj169Dhy5EjLli2bNGkyatSoX3755cqVK++8846tPVTQtClWroRGgx498t58s09MTMx94XZ1JjcXiYno1Qv9+0Ojwf376NMHCQnYvbvyNQoFXn0VH31klRs2aKQ+nK33iNobmcwOEWWpQUFB+osig0e2g47llupgzMOHDyVPddi2bWerVq0AdO3a9cKFC7X+nLIy2r6d4uIqQlgAPfYYKZV08mSVlxmntQo4xGQSttE6YWF2iCT91ZOSklC1LPXGjRsAPD097S+mmohUBx8fH6mFmEVsljt06CCtjDqOD7hw4ff588nXt8I9nZ0pJobWr5csp6ohwQ/1dUL3NGpwYpWdnd2jR4+lS5dKpUe3wk/0NWXXrl0//PDD3bt3dSsyObcJCAg4dOjQ2LFj8/LyYmNjFy5cSESPfJdWq127dm1UVFRQUMCPPz64cQNBQViwAJcuYeNGPPcc/iisZWoP22idEP+DddTlgPzB6tWr09LSpk+f/uqrr5aWltpZj3G2k+QWYAG5Gf3HH388duxYMVxLIJ9EAoPxARMnTrQwPuDXX3+dNWtW27Ztx48fv2PHDjc3t5iY/fv24fx5vP02/iisZawA22id6NGjR1hYWHJycmpqqv763/72txUrVjRt2jQhIWH48OH6WxubYmyjMtlJWUBuCo2/eGSVSCAysTZu3Ojh4bFmzZrw8PArVXM7c3NzExMTe/XqNXDgwMTExLy8PNH+6ubNmx98MNLaeVkMAA4x1Q2tVmuhx9rBgwe9vb0B+Pn5pdi+20RZWZmbmxuAnJwc3WJkZCRkMzvEJIMHDwZQnbJLO2CyA7coVdq7d6+EwowxGB+ga3+la9jaqlUrpVJ56tQpqZU2fNhG60pRUdHUqVNhpsfajRs3+vfvD8DNzW3t2rU2VWKyLNXX1xfApRp1yLAvMkx1MChLFWOjMjMzpVJlksLCwqNHj44YMQKAs7OzbtqKs7Pzn/70pw0bNshkiHRjgG3UOmg0GmdnZwCjR4++d++e/iWtVjtt2jRzPmtFCgoKtm7dqm/WeXl5Mpwdok9WVpbYy9uh50h1MO7ALdtUhz179gAICwtTqVQ9evRwdXUNDAxUKpVpaWlSS2t0sI1ajeTkZLGxCgoKMv5V1o39eeaZZ+yWIHnkyBHIcnaIjn379gHo27ev1EIqMO7AvWPHDgCDBg2SUJVJPv/8cwBTp04lIq1Wm5aWdubMGQCBgYFSS2t0cIjJakRERBw6dKhbt27p6en9+/fftGmT/lWlUrljx442bdps2bKlX79+v/32mx0kyS0Ibozc4ktCT3BwsMGKfBTq0Bfm6uraqVMn+f91N1TYRq2J5cy+IUOGpKSk9OnT58KFCwMGDPjxxx9trUe2FqBDbgrrUUcCY6nyT25rqLCNWhmDzL7nn39eP7PPz89v//79kydPzs/Pj42NFQ+PthMj9rxy/v9KVhuo8vLy9PR0mNqNykShPvWxlVeDReJDhYbLTz/9JCK8PXv2vHz5sv4lMfbH0dERdRv7YwExebhZs2bNmjVbtGiR1T/fWjz55JMwmh0iFfUo1aGgoMDR0dHFxaVEr8l+7969ARw8eFBCYY0TtlEbop/Zt2vXLoOrmzdvrt3YHwvcvn37ww8/NNg6OTg4zJ8/33YZArVGzA5p0qSJhVnK9mTLli0Ahg0bpluRbarD8ePHAXTt2lW3Ul5e3rx5c1TNGmbsAz/U25CgoKDDhw/HxMRkZWWNGDFi4cKF+lefeeaZI0eOdOnS5fTp03379t25c2etb1ReXr5jx47x48f7+fm9/vrraWlpusnDIhPr/fffj46OvnfvXp1/JmuSnp5eVlYWEBCgyxiXFpOPyUQUHBwsJobKB2Op165de/DggZeX12OPPSadrkYK26htcXd3X79+vUgXnTdv3qxZsx4+fKi7GhgYePDgwVGjRmVnZ8fExNy+fbumn5+env7222936NAhKipq7dq15eXlYvJwRkbG4sWLu3fvrlQqd+7caecMgWoit5CIufkr8lGog+NLsoK739scMRatZ8+e06dPT0xMTE1NXbdunZeXl7jq4eGxadOmf/zjHz4+PrrFR6LVajdt2pSYmLhz504iAhAcHPziiy9OnTq1bdu2Bi8ePHhwSkpKbGzssWPHBgwY8M0334h5bZIjt+iNzKvp9TGXmCWf/5iNC6lPFRoRJ06ceOKJJwD4+voePny4dh8iYkctWrQQf33VnzxcVFQUHx8P2xdTVZ8JEyYA+Prrr6UWUoEYkqxflhobGwtg9erVEqoyiWg8qt+o4aWXXgKQkJAgoapGC9uoXcnMzBw6dCgAV1fXZcuWVf+Nt27dSkhICAkJ0X3/ibY9+fn51f8QO2QI1IgePXoAMP5GSUtLu3nzpp3FmOzALTZ3Jw1aw0tNaWmpQqFwcHDQ/9t/6qmnAGzdulVCYY0WtlF7U1JSolKphBUqlUrL/SNKS0tF254mfzTX9fb2FrGjWguwRYZALdDNDjFoQZCdnR0QEODj43Po0CF76hENRkNDQ3UrcpgdYpL7ly4lDBw4Mzxcf1Ec5ly9elUqVY0ZtlFp0Gg0Ijw9ZMgQk1OSzp8/v2DBAv8/mus6OTmJ2JFV2vakp6d36dIFgKenpyQd6nJyct5++20ALVu2NMglyszMjIiIAKBQKOz5vP/ll18CmDx5sm5FJrNDTLBxIwE0YoRuoSQn55vBg/8WGiqTDi+NDbZRyThw4ICIKQUEBJw5c0YsFhYWJiUlRUZG6qaSBAcHq9Xq27dvW/fueXl5ItAkImDW/XBzlJWV7du3T9QFABDdUUeMGJGdna3/shpt2K3F3LlzAbz77ru6lfXr1wMYNWqUHe5eMxYtIoBmz65cOXiQAOrdWzpNjRq2USm5fv26aAncvHnz9957b9q0aSKDGkCLFi1mzJhh04oU/aNSUbRqu3tduXJlwYIF7du3Fz+do6Pj008//c477xh/kegQ4wMADB48+M6dO7bTJoiOjgawbt063cr7778P4LXXXrP1rWvMtGkE0GefVa589RUBNGmSdJoaNWyjElNYWDh58mTxfF3r2FFdSEpKErvC3r17W/1kTavVJiUlRUdH69LX25uuCFoAAAeESURBVLVrp1KpdGey+l8k33//vcHb7Tk+YPjw4U5OTmfPntWtTJkyBUBiYqJN71sbwsIIoN27K1feeIMA+te/JJPUuGEblQVffPHFihUr5s2bl56ebv+7nzp1qkOHDgAef/zx5ORkq3xmamqqSqVq3bq1cE9XV1dziVlardby+IABAwaIo9IVK1ZYRZs5tFqt/t3lOTuEiMjTkwC6datyJSaGALLxeAXGHGyjDBFRVlaWmNrk6ur6xRdf1PpzcnNzNRpNnz59dIlZXbp0UavVWVlZlt8oh/EBBshzdgjdvk0AtWxZZTEwkABKTZVIU2OHbZSpoLS0tNaBHYPYkQjBK5XK48ePV/9DZDU+QLazQyg5mQAaOLBypbiYnJ3JyYn0xvAx9oRtlKnCqlWrRGBn0KBB1UkPuHbtmlqtFv3uROwoMjJy+fLltQtYXbx4UdTnuLu7b9y40eDq3r17RaFRYGCg/iGmLZDt7BD6738JoBdfrFw5c4YA4tkh0sE2yhhy7Ngxka/arl27I0eOmHyNcezIz89PpVIZdFatBfn5+WPHjtVlYhmcpWZkZIgTA5MTra3Iq6++CmDGjBm2u0UtmTOHAFq4sHJl7VoC6E9/kk5TY4dtlDHB3bt3dTnwy5cv179kEDtSKBTVLOqvPvqZWBMmTDAoIioqKhK5DeKo1LoJ56Lotnv37gBGjhz5888/W/HDrcPTTxNA+lv1d94hgN54QzpNjR22UcY0Wq12xowZwitnz56dlZWl0WhEf3VdYlZCQsIjY0e1xp7jAx4+fLhhw4aYmBgR5gLg4+Pzn//8p44faxP8/Qkg/YyO558ngJYulU5TY4dtlDFNWVnZihUrXn/9dRHY0flL69atX3nllboU9Vcf/fEBoiWgPlZpDnDu3DmVSqXrLmjdolvrU1BAjo7k4kJ6s0Ood28CyL4tCBh92EYZ04jBRD4+PsnJyTExMV27do2MjJwxY8bmzZvtOVHj/v37MTExwseNi1bT0tJEa/qadgYwLrrt1KmTLYpurcz9+7RwIc2fX7lSXk7NmxNAPDtEOthGGdNs3rwZeoOJtFrt/fv3HRwcmjZtaudepSITS/jdzJkzDQY33bt3r0axJtGwVVd06+7uHh8fb92zXbtSXEz//S+9+abUOho1bKOMaf79738D+Mtf/qJbOXz4sDiplETP6tWrRVJqWFhYLbqR6seOJCm6ZRowPIuJMY3x0HNpp/1MmDDhwIEDTzzxxMGDB0NDQ4WnP5KysjIx7M/f3/+VV145c+aMt7e3SqVKT0832JbWG3Jz8cIL8PWFjw/GjcOtW1ILYnikHWMGYZr6s30kH0zUs2fPo0ePDhs27ObNmxEREcuWLbPw4vPnz8+bN8/X19d42J9arQ4MDLSbbCszeTIefxxXr+L6dfTogdhYqQUxPIuJMYOoy9QfTCT6k3733XcSqqJHdSPNy8tbvny5cezIDq327MGpU+TrS7ofubycOncmoxwGxs6wjTImMDmYSOxDZTKYKDExUTc+QFikudiR1EqtyqpVFB1dZWXKFFqyRCI1TAU8YJkxge6JXrenKykpuXTpkqOjo0weh2fOnNmlS5dx48bt3bs3JCTEzc3t999/B+Dg4BARETF9+vSxY8fq+qQ0ZIikVsDwnHrGFMbRpEuXLpWUlDz55JPy8abw8PBjx46NGTPm4cOHJ06c8PHxiY+PnzFjRseOHaWWZjO6dcOJEygthaiGIMLRo5gyRWpZjR22UcYEcgvTm0NUBxQUFBw9ejQqKkrXJ6XBEhKC7t2hUmHhQjg64r330KIFhg6VWlZjhyP1jAmEjeqH6Y1XZIJCofD09Bw5cmTD91DBqlW4cwf+/vD1xYkTWL8efxy8MFLBu1HGBMZ7T2GjwcHBkmliBK1aYeVKqUUwVWAbZYzQar/39z/j5xcQEKBbk+1ulGEkh22UMSI9vVdycq9OneDioltb6e5+PiKiq8zORhlGDrCNMkakpQGAvmPeuBG4Y0egpyf+6NbMMIwODjExRpw7BwD6z+9ipUsXafQwjLxhG2WMEKapH00y3p8yDPMHbKOMEcI0jXejbKMMYwq2UaYq5eW4cAGouhs1fsxnGOYP2EaZqly9isJC+PjAw6NykR/qGcY8bKNMVYyf6PPycOsWFAr4+0slimHkDNsoUxXjY9Bz50CE4GA0kmpLhqkhbKNMVYxt1Hh/yjCMHmyjTFXMJY3ywSjDmIFtlKmKcTSJbZRhLMLFoExV1q7FhQvw8alc4WwnhrGIA/EQAsYyJ08iLQ2xsVAopJbCMHKEbZSpSm4u5szBzp0gQlgYPvkE3t5Sa2IYWcNno0xVeAw6w9QQ3o0yepw+jVGjcPkymjQBACJ07Yr//AfDhkmtjGHkC+9GGT1SU9GrV4WHAnBwQL9+OHtWUk0MI3fYRhmL8MMKwzwKtlFGD90YdIEYg961q6SaGEbusI0yeujGoJeWorwc777LY9AZ5pGwjTJV4THoDFNDOFLPMAxTJ3g3yjAMUyfYRhmGYeoE2yjDMEydYBtlGIapE2yjDMMwdYJtlGEYpk78P21AOLxfihUdAAAAAElFTkSuQmCC\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f8e719bb030>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"(2) < Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1 >\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f8e719bb0f0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"(3) < Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(O)c1ccc(Cl)cc1 >\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f8e719bb1b0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"(4) < Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 >\n"
]
}
],
"source": [
"\n",
"cpds = session.query(Mols)\n",
"from IPython.display import display\n",
"for row in cpds[:4]:\n",
" display(row.m)\n",
" print(row)"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [],
"source": [
"cpds = session.query(Mols)\n",
"cpds = cpds.filter(Mols.m.hassubstruct('n1cccc2ccccc12')).filter(mol_amw(Mols.m) <= 350).filter(mol_amw(Mols.m) > 250)"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [],
"source": [
"hitrows = [row for row in cpds] #m, molregno as column"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [],
"source": [
"def mol2svg(mol):\n",
" d2d = rdMolDraw2D.MolDraw2DSVG(200, 100)\n",
" d2d.DrawMolecule(mol)\n",
" d2d.FinishDrawing()\n",
" return d2d.GetDrawingText()\n",
"\n",
"def mol2fp(mol, radi=2, nBits=1024):\n",
" arr = np.zeros((1,))\n",
" fp = AllChem.GetMorganFingerprintAsBitVect(mol, radi, nBits=nBits)\n",
" DataStructs.ConvertToNumpyArray(fp, arr)\n",
" return arr"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [],
"source": [
"mols = [row.m for row in hitrows[:400]]\n",
"ids = [row.molregno for row in hitrows[:400]]\n",
"molsvgs = [mol2svg(m) for m in mols]\n",
"fparrs = np.array([mol2fp(m) for m in mols], dtype=np.int32)"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"(400, 1024)"
]
},
"execution_count": 9,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"fparrs.shape"
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {},
"outputs": [],
"source": [
"pca = PCA(n_components=2)"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [],
"source": [
"pca_res = pca.fit_transform(fparrs)"
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {},
"outputs": [],
"source": [
"data = dict(\n",
" x= pca_res[:,0],\n",
" y=pca_res[:,1],\n",
" ids = ids,\n",
" img = molsvgs\n",
")"
]
},
{
"cell_type": "code",
"execution_count": 17,
"metadata": {},
"outputs": [],
"source": [
"TOOLTIPS = \"\"\"\n",
"<div>\n",
"ChEMBL-molregno: @ids<br>\n",
"@img{safe}\n",
"</div>\n",
"\"\"\""
]
},
{
"cell_type": "code",
"execution_count": 18,
"metadata": {},
"outputs": [],
"source": [
"source = ColumnDataSource(data)"
]
},
{
"cell_type": "code",
"execution_count": 19,
"metadata": {},
"outputs": [
{
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