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@iwatobipen
Created June 2, 2020 11:30
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{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"from rdkit import Chem\n",
"from rdkit.Chem import Draw\n",
"from rdkit.Chem.Draw import IPythonConsole\n",
"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",
"db = create_engine('postgres://iwatobipen@localhost:5432/chembl_27',\n",
" #echo=True\n",
" )\n",
"metadata = MetaData(schema='rdk')\n",
"Base = declarative_base()"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [],
"source": [
"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",
"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": [],
"source": [
"cpds = session.query(Mols)"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fcee401f730>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"1067214\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced1f50bf0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"1056811\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced1f50cb0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"1056812\n"
]
},
{
"data": {
"image/png": 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/SJKSkkJ1LFhTU5OGhgaTyayoqKA6FmoIhUI8KVhYWDx9+lT2pfXr1wMAm82+du2aMkOaOnUqAFB4S0FWeno6AFhbWxMtzc3Nmpqa/XnM9BhKo6SRSqUrV67Efz75fD61wVy8eBEAJk6cSG0Y1Gpubvb09ASAoUOHlpaWEu1SqTQoKAi/CZiRkaGcYDp9nkOhb7/9tsN0WnzMTJgwgcKoeinaVUbovRgMxsGDBz/++OOWlhZ/f/87d+5QGAwdNqigHJvNjo6OHjt27JMnT6ZNm1ZTU4O348/rFyxY0NDQ4Ovre//+fSUEc/r0aaFQOHHiRHzeKKGmpiY4OLi1tVUJMciKiYmBf44QNGZ6juo83teIxeJ58+ZBZ0t0lEYqlZqZmQFATk4OJQHQSlVVlaOjIwA4OTnVyhRoEYlEM2fOBAAjI6OHDx8qouuSkpKoqKigoCAHBwcGgzF48GBvb+8O78Gv9P38/JT5cLykpITBYGhpaRGb1BNjJjs7W2lh9BkojZJPKBTiv9LNzMzeaeUiWTIzMwHAwsKCPgvJqVVeXm5nZwcAEydOlF08LhQKp02bhv9bPXv2TP6OJBJJbm7u/v3758+fb2pqKnu+oqWlhU8x3rp1q+xHHj16ZGxsDACzZ89W2n7xhw8fBoBZs2YRLbdv30ZjpsdQGlWIlpaWSZMmAYCtrW1JSYmSe9+0aRMArFy5Usn90llhYaGlpSUATJkypa2tjWgnFlMNGzasrKysB0eWrT7V4YJdtvqUUCjsarFGdnb2gAEDAGDJkiXKKeSMn4b/8ssvRMvmzZvRmOkxlEYVpb6+fty4cQAwfPjw8vJyZXaN9xsTE6PMTunvr7/+wqf4BAYGyp731dXVubi4AMCoUaNqamq6cyii+pS/v7+enp5s6nxz9amuFmvcuHFDW1sbAFavXi3/N32z1tZWNpvNYDBkf8G7urqiMdNjKI0qUG1t7ZgxYwBg9OjRL168UE6nFRUVTCZTU1MT1dx9XU5ODl6udPHixbLnfZWVlQ4ODgDg5ubWVRlQvPpUaGgol8vtqvpUfn7+W2PoarHG1atX8f2o//vf/8r5Nd8Mf5Q0btw4ogWNGTmhNKpYFRUVI0aMAIAJEybIU2uj+44cOQIAM2fOVEJfvVF6erqOjg4ArFq1Sra9uLjYxsYGANzd3Yn7p2VlZZcvX96wYcMbqk9VVla+awxbtmyBzhZrEPtRK7TYzapVqwBg06ZNRMvRo0fRmJEHSqMKV1RUZGVlBQA+Pj7Eg1Fyyd6eY7PZWlpa1BbgoLmUlBT8vG/t2rWy7YWFhUOGDAGAMWPGLF68eOjQobKnnBoaGh4eHiEhIfHx8fIXrscLKampqcXHx8u2nz17VkVFBQD27NkjZxddwUdjZmYm0TJ79mwAOHz4sIJ67PNQGlWGx48fk741UGNjY0JCwrfffuvl5dWhOHxERERLSwspvfRV0dHR+Hnfrl27ZNsfPXqkp6dHPGTX1tbmcrmhoaFJSUmk/wpct24ddLZY49ixY4rbjzonJwe/gUvctxUKhfjpOSlzFfonlEaVhJStgerr64ni8Gpqah1uzwUFBUVERHRY+Ih05dy5c2ZmZq9Pk7S1tQWA4ODg27dvK3QTJ6lU+vHHHwOAnp7e7du3ZV9S3H7UW7duBYBPPvmEaElMTAQAJycncjvqV1AaVZ6ebQ1UWlraVXF4FxeX4OBgOYvD92evb2SPb6oxcOBA5UzhFIvF8+fPBwBDQ0PZEiHY3zOQVFVVyX16XlBQsHv3btnz3y+++AIAQkJCSOylv0FpVKm6uTVQfn5+REQEvvpF9pSTzWa7u7tv2LDh8uXLdXV1Sgu7/8Ar6X344YdK61EkEnW1WIModiPPftRvhd8CvnHjhuK66PNQGlW2TrcGEovF9+7dCw8PX7x4sYWFhWzq1NHRIW7Pyc4bRxSBy+UCwB9//KHMTrtarEEUu9HS0lJQsZsHDx7g58LKmfbfV6E0SgFia6DVq1dv3brV19dXV1dXNnWamJjMmzdv//79OTk5aHwrDYVFmJqamtzd3eG1xRrEftR6enpv3o+6Z3bu3InfZSL9yP0KSqPU2LZtGwDIZk989Ut4ePi9e/fQumZKnDlzBv65qYYydbVY4w37UcvPy8sLAM6cOUPuYfsblEaVTSQSfffdd8Rz9iFDhkRGRip/3T3yumXLlgGlu4cSizXGjx8vu1ijra0NL6GyZcsWsvp68uTJoUOHVFRUVFVV0X12OaE0qlS5ubljx44FAAaDsXTpUnxpM1X19BBZEokEr7TU4Ym5knW1WKO5ufno0aNyHjw/Px+//453AQD29vZhYWFyHhZBaVRJRCLR9u3b8ZNQa2trfANbfA9LVFaHDl7fVIMqJC7WaG9vv3Hjxq5du2bOnIkXEyAYGhrOmjXrwIEDZIXdn6E0qgw5OTnOzs74SWhQUBBxvfbw4UMGg8Fms7tZWAhRnNc31aAQsVjjgw8+eNclAD2uPoX0GEqjiiV7EmpjY/P6BEC8+HmHJYmI8uGPdxISEqgO5KWsrCy8CGl3Fmt0p/rUvXv3lBN5P4TSqAJlZ2fjP5xMJjMoKOj1NTPY31XLLC0tlVb5HHkdvqmGtrY2rWbmXr9+HS9CumbNmtdfLS8vf3P1qYiIiKKiIuWH3Q+hNKoQQolkf1HRsAkTAGDEiBHXr1/v6p1SqRR/OHv27FllRojIwjfVmD17NtWBdNRhsUaHzZ2I1MlisYiVwUqrbIsQGBiGAUKqu83N3z179rStbXh7u8WFC5s3b8bLsnXlwIEDa9as8fDw4PF4SgsSkRUQEBAdHX306FF8rjutXLhwYd68eWKxeODAgS9evCDadXR03N3dORyOp6fnuHHj3jzGEIVCaZRMIqk0vKzseEWFFMNsNDVDLS0dtbTe+qmmpiYLC4u6urqMjAx8OhSiTK2trQYGBq2trcXFxR32oaOJEydOxMfHnzx5UldX19XVlcvluru7u7q6dqjyhVAFpVHS5DY3f/fs2bO2NhUGY5Gx8aempmoyl11v9tVXX+3du3fp0qXHjh1TZIxIJ+Li4vz8/MaNG3fr1i2qY3mTR48eDR8+nNHtQYUoDfPtb0HeRiiV7i8pWfHo0bO2NltNzd/s7NaYmXU/hwJAcHAwvjlPeXm54uJEOoU/5cPLLNGZnZ0dyqH0hNKovHKamhbk5UWUlzMAlg4efNze3qEbF/IdWFpazpw5UyQShYeHKyJI5A3i4uIAwN/fn+pAkN4KXdT3XJtUeqSs7Hh5uRRgqKZmqJWVPZvd46OlpqZ6e3sbGRkVFhaixwVKk5ubO3r0aBMTE3zOE9XhIL0Si+oAehORVOqelWWoqor/1UBV9UFLiyqDEWRismzwYJZ8P4STJk1ycnLKzs6OiopasmQJGfEibxcTEwMA/v7+KIciPYYu6t+NBpMZ9957+J8gU9PhmprHRoxYYWIiZw7FBQcHA0BYWJj8h0K6qbfcGEXoDF3UvwORVOqTk8MfM4ZokZL6i0goFFpaWlZUVPD5fA6HQ96Bkc7V1NQYGxuzWKzq6mp8vRCC9AA6G303bVLpzLt3Z969G/zkCZD9z6eurh4UFAQAP/74I6kHRjoXGxsrkUi8vb1RDkXkgdLou9FgMqNHjYoeNeqnoUMVcfyVK1eqqalduHDh6dOnijg+Igtd0SOkQGmUXvBSZhKJ5NChQ1TH0seJxWJ8i3aURhE5oTRKO+vWrQOAI0eONDc3Ux1LX8bn8+vq6kaOHGltbU11LEjvhtIo7bi4uEycOLGuru748eNUx9KX4Vf0aNY9Ij/0pJ6OoqKi5s+fP3z48Ly8PNlSkoj8mpub09PT+Xz+Tz/9VFtbe/Xq1cmTJ1MdFNK7oTRKR2Kx2MbGpqioKD4+Ht8SEpFHY2PjzZs3BQJBWloan88XCoUAwGAwmExmQEBAVFQUi4XWoSA9h9IoTW3fvv0///mPr68vvuIbeVelpaU8Hk8gEPB4vPv370ulUrydxWI5OTl5eHhYWlpu3ry5trZ20aJFERER6Kwf6TGURulIKBRWV1fb2dm1tLTcv3/f3t6e6oh6h9LS0rS0tOTkZIFAkJeXR4xtFos1evRovEwnh8PB9zgCgJs3b06ZMqWxsfGjjz765Zdf0HpQpGdQGqWj4ODgpKSkkSNHnj17dtWqVQcPHqQ6IvoqKCjA8yaPxyssLCTatbW1x48fj+dNDofTVbWXtLS0adOmNTc3r127dt++fcqKGulTUBqlnZiYmICAABaLFRER8eGHH7LZbGdnZysrK3NzcwsLCwsLiyFDhpibm3fYdrz/EIvFOTk5+I3OlJSUmpoa4iUjIyNXV1cOh+Pu7u7m5qb6dxGZN0tMTAwICBAKhVu2bAkJCVFY4EifhdIovRQVFY0ZM6ampiYsLOyLL76Ijo5et25dfn7+6+9ks9mWlpYWFhbm5uZDhgzZaGnJMjMDc3OwtIQ31+urqIDVq+H6dWAyYfZs2L0b1NSgrQ0MDKCp6eV7Nm0CFgtok1NaWlru3LmTlpaGn3U2NDQQL5mYmOB5k8PhODs79+zCnNjvaNeuXevXrycvcKRfQGmURsRi8aRJk9LS0vz8/KKjo/GMkJ+f//vvvzOZTBUVlaKiouLi4sLCwuLi4vr6euKDBmx2VUvLqwNpaICpKdjYgI0NmJi8/G8TE7CyAi0t8PYGHx/473+hvR2WLIEhQ2DXLjqn0dLSUhsbG/zxOgAwGAwHBwcPDw8Oh+Pl5WVubv7WI0il0ry8PDwL5+bm3rlz5/UHSr///vvy5csxDDt8+DBe2QBBugnN86CRkJCQtLQ0c3PziIgI4qyqra1t9+7dYrE4NzfXzs6OeHNDQ0NRUdHz58+Li4vFVVXw119QVATFxfD8ObS1QUEBFBR07MDNDQ4cgJIS2LgRGAxQV4cDB8DWFrZsUdp3fFfV1dVWVlYaGhq2trYcDofL5Xp7exsYGLz1gyKRKCMjg8/nCwQCgUAg+1vnwYMHI0eO7PD+JUuWNDY2fv755ytXrtTR0VmwYAHJ3wTpu1AapYuEhIRdu3axWKzIyMhBgwbhjW1tbQsXLmxpafnoo49kcygA6OrqOjo6Ojo6dnKsykooLobiYigsfJVbi4rA2hoePAAXFyCufA0NwdgYCgrAxgZaWsDK6mV7XR3Q49o2Nja2vb3dx8fnypUrb31zc3NzVlYW/rA+LS2ttbWVeEn22r/zfzSA1atXi0SiL7/8cunSpdra2jNnziTtayB9GkqjtFBRUbFs2TKpVPr999+7u7sT7Z9//nlubq6Dg8P+/fvf4XBGRmBkBM7OnbwUEQEd7h5i2MsWNhuePXvZuGnTO8WvOG9dstnQ0HDr1i38YX1GRoZIJCJesrGxwfPm1KlTrYjfEG+0bt26qqqqbdu2zZkz59KlS9OnT5f7GyD9AIZQTSKRcLlcAPD29haLxUT76dOnAUBDQyM7O5u0zjIysGHDMKn05V8rKzEdHay1FWttxbS0Xr0tNBTbsoW0TntKJBLp6+sDwNOnT2Xba2pqTp48uXLlSkdHR9lnSiwWy9XV9auvvrp06VJ1dXWP+/3yyy8BgM1m83g8eb8D0g+gNEq9TZs2AYCxsXFpaSnR+PjxY11dXQD4+eefSe7P0xPbsgWTSLC2NmzePOyrrzAMo2cavXr1KgCMGjWqQ3tCQgKROlVVVV1cXDZs2HD58uXa2lpS+pVKpStWrAAAPT29zMxMUo6J9GHoop5i0mvXGFeuMJnMkydPmpiY4I1CoXD+/PkNDQ1z58795JNPSO7y9GlYtQrMzYHBgFmzYOtWko9Pnq6u6CdOnOjv78/hcDw8PMaOHaumpkZuvwwG4/Dhw01NTZGRkdOnT7927ZqDgwO5XSB9CtV5vH+rqsLMzDAG4/6ePbLNn3/+OQDY2trW1dVRFRodDB8+HAAEAgElvYtEIjyDm5mZ5efnUxID0iugeaPUwTAIDITLl8HDA1JS4O8iQ8QqJj6f70CgFB8AAAnuSURBVObmRm2MFMrPzx86dOjAgQMrKytVVFQoiaG1tdXPz+/PP/8cMmQIj8eztLSkJAyE5lBVG+rs2QOXL8OAAXD8OJFDK58/X7JkCYZhu3bt6s85FAAuXboEAH5+flTlUADQ1NSMiYnhcDjPnz+fMmVKeXk5VZEgdIbSKEUyMl7Ogf/tNyDOccRio4ULbwwbtmTOHHzP+v6MJvvNsdnsmJgYZ2fnx48fT5s27cWLF9TGg9AQuqinQl0dODvD06fw5ZewZ8+r9g0bYOdOMDeH7Gz4ewZ+/9TQ0GBoaCiVSisrK4m6dhSqqqry8vLKy8tzc3NLSkrS0dGhOiKERtDZKBVWrYKnT2HsWNi27VVjfDzs3g0sFkRG9vMcCgAJCQkikUi2Nii1DA0Nk5KSrK2tb968GRgY2NbWRnVECI2gNKp0//d/cOoU6OjAyZNAzNSpqIDly0EqhS1bQGYVU79Fkyt6WWZmZklJSaampikpKYGBgUSpFARBF/XKde8euLpCayucPAkLF75slEph2jRITgZvb0hKAuqeqNCEVCo1NTWtqKjIy8sbMWIE1eH8w6NHj7y8vCoqKmbPnn369Gm0iRMC6GxUqUQimDsXWlvh009f5VAA+O47SE4GY2P44w+UQwHg5s2bFRUVNjY2dMuhAGBnZxcbG6ulpVVRUYFOSBEcSqNKpKYGP/wAXl4gu1kFjwfffw9MJhw/DoMHUxccjeBX9AEBAVQH0jkXFxdLS0u8einVsSC0gC7qKVVVBWPGQEkJ/O9/sHkz1dHQhZOTU05OTlJSEl6xhW5KS0vNzc3ZbHZ1dXVXWzwh/Qo6G6UOhsHHH0NJCXh4wP/+R3U0dFFUVJSbm6utre3h4UF1LAAA69evnzNnTk5ODtESExODYdjUqVNRDkVwKI1Sp6AAbt4EAwM4dQrdEiXgSWratGnq6upUxwIYhp0+ffrcuXOyjTScRYBQC6VRxauogDlzwNQUzM0hOBiIusK2tpCdDRcvgpkZpfHRC62SVFZWVnFxsbm5+XvvvYe3CIXClJQUBoPh6+tLbWwIfaA0qnj/+hc4OUFxMeTnQ0UFbNz46iUTEzRLVFZra+uff/7JZDJpkqRiYmIAwN/fnygOffXq1aamJhcXF1NTU0pDQ2gEpVEFy8x8uYUck/lyC7nwcEBrYLpw9erVlpaWcePGDabHpIXXT41pdbKM0ARKowrW1RZySGdolaQqKyszMzM1NTUnT55MNMbFxcEb94ZC+iGURhWM2DDuDS3I3/DtP2mSpGJjY6VSqY+PD5vNxlvu3r377NkzExMTFxcXamNDaAWlUQVzdITMTCAm51ZVQWUlWFtTGhNNZWdnFxYWmpqaOjk5UR0LQGenxvitUj8/Pwb6RYjIQGlUwcaOBRMT2LoVpFIQCuHzzyEoCNB8w868/jyHQiKRKDExEQBkH3bR6p4DQh8ojSre6dNw5w6Ym4ONDRga0nkLOWrRKkldu3atsbHRycmJ2DjkxYsX6enp6urqPj4+1MaG0A1Ko4o3eDCcPw+lpVBSAgcOAA1mldNQVVXVrVu3NDQ0OiQpoVC4ZMmSW7duKTmeTp/RSyQSb29vVLMZ6QClUYQW2tvbAwMDtbW1m5qaZNv3799//PhxX1/f3NxcZcaDpjoh3YdKkyC0IJVK3dzcMjMznZ2dU1JS9PT08HaJRLJgwYIzZ84YGhpeu3bN3t5eCcE8fPjQ3t7e0NCwrKwM31BPLBYbGhrW1dU9efLE1tZWCTEgvQg6G0VogclkxsbGjhgx4s6dO9OnTyfOSVVUVE6cODFjxoyqqqqpU6c+ffpUCcHgD7tmzJhBbEoqEAjq6uocHR1RDkVeh9IoQhdGRkZJSUlWVlbp6emy+x2pqamdPXvWy8uruLh4ypQppaWlio6kqyt6mkxoRegGXdQj9PLkyRNPT8+ysrKAgICzZ8+qqqri7Q0NDVwuNyMjw87O7tq1a8bGxgoKoL6+3tDQEAAqKyv19fXxRnt7+4cPH/J4PJqU70NoBZ2NIvQydOjQxMTEQYMGXb58eeHChRKJBG/X1dVNTEx0cnJ69OjR9OnTa2trFRTAlStX2tvbPT09iRxaUFDw8OHDgQMHTpgwQUGdIr0aSqMI7YwcOTI5OVlfX//s2bMrVqwgLpj09fUTEhLs7Oyys7P9/Pw6PNMny+tX9JcvXwYAX19ftIEd0imURhE6cnJywneOO3bs2Nq1a4l24v7pjRs3Zs2aRfp+8RKJJD4+Hv55GxRNdULeAkMQukpKSsJr4IeGhsq2P3782MTEBADef//99vZ2Envk8/kAYGtrS7Q0Njaqq6urqKhUV1eT2BHSl6A0itDahQsX8EvpHTt2yLbn5uYOGjQIABYtWiSRSMjqrr29PSUl5dKlS0TLmTNnAMDT05OsLpC+B6VRhO6OHz/OZDIZDMahQ4dk22/evImvy1y+fLlUKlVQ78uWLXs9iSOILJRGkV7g6NGjDAaDwWAcPXpUtj0tLU1LSwsAvvjiC0X0K5FI8Dr89+/fV8Txkb4BpVGkd9i3bx8AqKioREVFybYnJibi9083b95Meqfp6ekAYG1tTfqRkb4EPalHeoe1a9eGhIRIJJJFixbhRfJxU6ZMiYyMZLFYoaGhu3btIrdT/Bn9zJkzyT0s0segNIr0Glu2bFm/fr1IJJozZw6PxyPaAwMDf/nlFyaTef36dYyMVXlSqfTu3bsHDx4MDw8HgBkzZsh/TKQPQ4tBkd4Ew7DPPvvs559/1tXVvXr16tixY4mXEhMTJ0+e3OMZ8mKxOCcnRyAQpKWlpaSk1NTUAACDwdi7d+/KlSvVUZVYpGsojSK9jFQqXbRo0alTpwwMDFJTUx0dHXt8qJaWlvT0dB6Px+fz09PTW1paiJcsLS09PDw8PDzmz59PVO1DkE6hNIr0Pu3t7R988EF0dLSRkRGPx7Ozs+v+ZxsbG2/evImfdfL5fKFQSLxkY2Pj7u7O4XC4XK6NjY0CAkf6JpRGkV5JJBK9//778fHxFhYWfD6f2DGpU+Xl5RkZGWlpacnJyVlZWVKpFG9XUVGxs7PD8+akSZPwwk4I8q5QGkV6q5aWlunTp/P5/GHDhvF4PHyCJ6G0tBTPmwKBIC8vjxjnLBZr9OjRXC4XP/EcMGAAFbEjfQpKo0gvVl9f7+Pjc/v27VGjRqWmptbV1eF5k8fjFRYWEm/T1tYeP348njc5HI4G2uAaIRVKo0jvVlVV5enp+fDhQw0NDdmCT0ZGRhwOx9PT08PDY/To0cR2IAhCOpRGkV6vpKQkNDQ0PT39xYsXHA4HP+t0dnZmMBhUh4b0CyiNIn1EY2Mj2kEeoQRKowiCIHJBi0ERBEHkgtIogiCIXFAaRRAEkQtKowiCIHL5f7IeczUK0Lz7AAAAAElFTkSuQmCC\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced1f50d70>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"1056813\n"
]
}
],
"source": [
"from IPython.display import display\n",
"for row in cpds[:4]:\n",
" display(row.m)\n",
" print(row.molregno)"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [],
"source": [
"cpds = session.query(Mols)\n",
"cpds = cpds.filter(Mols.m.hassubstruct('n1cccc2ccccc12'))"
]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced1f79fb0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"486477\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced1f79830>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"479949\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fcee403fab0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"480014\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fcefd65df30>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"479022\n"
]
}
],
"source": [
"for row in cpds[:4]:\n",
" display(row.m)\n",
" print(row.molregno)"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [],
"source": [
"from razi.rdkit_postgresql.functions import mol_amw\n",
"cpds = session.query(Mols)\n",
"cpds = cpds.filter(Mols.m.hassubstruct('n1cccc2ccccc12')).filter(mol_amw(Mols.m) <= 200)"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fcefd65df30>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"479022\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced16b6330>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"478941\n"
]
},
{
"data": {
"image/png": 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BQUFBa2srAMTFxb3xxhuvvvrqyJEjeStU9ChGhYtGo2I4Riva2tra29v9/f0DAwMBQK1W5+XlFRYW6vV6AEhLS8vOzl6xYoWXlxfflYodxahwUYyK4RitMB1+e3t7enr6uXPnAMDX13fdunVvvvnmjBkz+C6Q9KIYFS6KUTEcoxWmwx81atSIESOCgoLWr1+/detW05xQIhAUo8Il8hhtb2/XarV+fn5s4WoRMv8Rf/bZZ+PGjaMGqDBRjAqX9aCsr6+38uwwIPLzS9D3H0B0dDTf5ZAnoglPwmUlRjs7O5ubm318fExrwg8/w364PSj6BNwFxahAdXV1tbS0SCSSAYOSDUXHjx8/jKdYU4jQJ+AuKEYF6u7du4g4fvx4tupP/2dhuP+CieEYraNPwF1QjAqU9danGH7Bhn3zd1Bi+CkPDxSjAmXLafrhffpF5CGi1+vv3bvn6enJls4jQkYxKlAin+0E4jhGKxobGw0Gw7hx40zrNhHBohgVKLqgXgzHaIXID9+9UIwKlMhHo0ajsbGx0cPDQ7RfaYf9j3g4oRgVKJHHqEaj0ev1ISEhbOFqERr2P+LhhGJUoKz8FiFiY2MjDOtTTBQiYjiLOGxQjAoRIjY0NMATfovu3btnZVX84YFilD4BN0IxKkTs9iFjxowZcCkKMfyCieEYraNPwI1QjAqRyBujII5jtI4+ATdCMSpEIl/bCShExPFTHjYoRoWIRqNiOEYrTLcPCQoK4rsWMjiKUSGiC+rFcIxWiPzw3Q7FqBDRBfUi/0pLMepe6HJdIbL+W/Tcc8+1t7fHxMRwWxR3Ojo62traRowYMWbMGL5r4QfFqHuhGBUi679FO3bs4LYcrpkOfxgvSm2dyAfjboe+1AuRGL62W0FjMfoE3AvFqOB0dXU1NzdLJJLQ0FC+a+EHhQh9Au6FYlRw6uvrETEiImLA24eIgcgH40CfgLsR6S+qkNFIhD4B+gTcC8WosNTW1u7cuRMAWltbe3p6+C6HHyIPEb1e39TURLcPcSMUo0Jx+vRpqVQaHx9/5MiRwMDAa9eupaWl3bx5k++6eCDyGGW3DwkLC5NIJHzXQmxCMcozo9FYUlLys5/9LC0t7eDBg15eXlKpND8/Py4urrKyMikp6ZNPPuG7Rq6JPEZFfvjuiGKUNzqdLi8vLzY2dvny5adOnQoKCpLL5dXV1UVFRevXrz9//nxmZqZOp9u4caNUKm1tbeW7XidgB6VSqaxsY7p9SEREBGeFCQrFqPtBwrna2tqcnBzTJTqxsbFKpbK9vb3/liqVatSoUQAwceLEU6dOcV+qUxgMhq+//vr5559nxztjxgwrG7OZ56GhoZyVJzT5+fkAsGnTJr4LIbaiGOVUZWWlTCYz3TI3LS2tqKhIr9dbeUlNTU1qaioAeHt7KxQKg8HAWbWO6+rqUqlUzz77LDvegIAAuVxeV1dn5SUVFRUAMHPmTM6KFJqcnBwA+OCDD/guhNiKYpQLBoOhuLg4PT2dpYmPj49UKj179qyNL3/48KFCoWDTSBcsWHD37l2XVusUjY2NCoUiODiYHXJ0dHRubm5LS8ugLzx8+DAALFu2jIMihUkmkwHAZ599xnchxFYUo66l1WoLCgomTZrE0oQ1QG/fvm3HrkpLS1m7MDQ09MiRI04v1VkuXryYlZU1YsQIdshJSUkqlerhw4c2vvyjjz4CgKysLJcWKWQLFiwAgGPHjvFdCLEVxair1NfXKxQKWxqgttNoNEuXLgUADw8PuVze1dXlrGodZzAYSktLMzIy2Hoinp6eGRkZJ0+eHOp+3n33XQDYvn27K4p0C5MnTwaAK1eu8F0IsRXFqPNdbm//XXX1tIULWYA+//zzxcXFzuppGo1GpVLp4+MDAImJidevX3fKbh3BGqBTpkwxb4DW1tYOdT96vf7gwYMTJkyQSCSrV682Go0uKNYNBAQEAEBrayvfhRBbUYw6jcFo/K65+ddVVUmVlUmVla/87/9mZmaeP3/eFe9VUVERHx8PAH5+fkql0hVvYQvWAA0JCWEBGhUVlZub29zcPNT9aLVapVIZHR3N9uPr6wsAS5cu1Wg0rihbyNra2gBg5MiRfBdChoBi1Ak6DIYv791b8cMPLEDnXbiw6/btxu5ul76pVqtl5yIAYNWqVXaElyMcbICasNbH2LFj2X5iYmKUSuXXX3/NroMMCwv75ptvXFG/YF29ehUA4uPj+S6EDAHFqEPu9fQU3L07/+JFFqDLL18+oNE84HBOUlFR0ejRo9nEUjsakUNlNBr7N0BLS0vt2JVarZbJZKbrHS3mfjU2Ni5evNjUBe528f9JHGCtj6lTp37//fdWNistLWWNIM4KI46jGLXTtY6O/6ytna1WswD9TVVVaXOzgY92Xm1t7Zw5c1w9sdSUAqYGaFZWlh2dWYu5X15eXhkZGWfOnOm/JesCs5xNTk6+efOmM46DBw0NDb///e9NrY+33nrLysZ79+4FgHXr1nFWHnEcxejQGBCPt7ZuunGDpWeKWr355s1Ljp1/d5z5xNL58+c7d2KpRqMxb4BGREQoFAo7egg6na6goOCZZ55h+wkMDJTL5T/++KP1V5WXl8fGxrLg3r9/v70HwY/vv/8+KyvLz8+PHXJiYuKgrY8//vGPALBt2zbOiiSOoxi1FWuAruzbAG0Q0pfNsrIyNrE0JCSkpKTE8R3akQIDamhosGiA5ubm2n4muq2tbd26dey1MplMp9MNtQDunThxwr7Wx2uvvQYAeXl5rq6QOBHFKCLioXv3WDia//msoYE9+1O/Bujehgad1Ss4+dLU1OT4xFInNkDPnz9v3gC1+0wUmi0vEBUVdfr0aTv2wAGL1seoUaOysrKqqqps38OLL74IAAcPHnRdkcTpKEYRH8Xopw0NZc3Npj91nZ1VfRugmVevHvnpJ72w5zOaTyydOnXq5cuXh7qHxsZGNuUoICAgOzu7urp6qHuwaICyIHY8+6qqqhISElzdBbaPRqPJzc013faDtT7u378/1P0kJycDwIDNYiJYFKOIj2LUosXZ+vDhHLU6qbJytlr9Tk3NlY4OvsqzQ2VlpSMTS99+++1du3bZMQO8s7PTfC0SGxugtuvq6srJyWFd4PT0dHbfKn5dv35dLpebWh8JCQkqlaqnp2eo+2Gtj4CAAD8/v927d7uiVOIiFKOIT4hRRNx1+3bev//t6hmgLqLVarOystjv9sqVK109sZSlgB1rkdjh2LFjpomlR48edcVb2MLuBqgFtVqdmZlpsdb9hg0bHLx0mHCGYhTxUYyea2vT6vXsjzBbn3bgYGLphQsXnDIVf0g0Gs2SJUt4mVja3d2tUqmmTZtm3gC9du3aUPdjWoXAvPVx6tQplUrl7+8PAJMnT3bRVXDEuShGEQc6xTRHrea7KKepra2dO3euqaVofXlT2z0pBZyyc1uYd4GTkpJu3Ljh6ndsamoyb4CGh4fb1wAddBnWq1evzpgxAwB8fX1zc3MF1QUm/VGMIj6K0aKmpkqtlv1Ru8OsGttZTCy9c+eOI3uzYzFm1ykvL4+Li2Nl7Nu3z0XvcuPGDac0QC2WYWWrEAzY+ujs7JTL5axjsGjRooZH80aIAFGMIj65NzrMlJWVsZFUSEhIcXGxHXuwPQW4ZD6xVCqVOrceZzVA7VuF4NChQ+zTHjdu3LfffmvXERCXoxhFFE2MImJTU9OyZctYSzErK6vD5ukHzlqLxHWcO7GUNUCnT5/OjnfEiBEymezq1atD3c+Ak3CH1KS+ffv2vHnzeOkCExtRjCKKKUbxUUuRzQydOnXqpUuXrG/slMWYueGUiaVNTU3bt28fN24cC9CnnnrqT3/6kx3zHJy1DCsiGgwG0/ICKSkpt27dsmMnxHUoRhFFFqOMWq1mtzZ50sTS/ilg31okHOvp6TF1gRcuXGjH8gJHjhxhhzxz5syCgoLOzs6h7sFiGVa7VyGwcPbs2ZiYGDYb9/PPP3dwb8SJKEYRRRmjiPjgwQO5XM5+1VesWGH6PXdRCnDJkftWGY3GTZs2/fOf/7TjfV3d+mhtbX355ZfZzt1leQExoBgVuy+++IJNLI2MjNy7d6/5WiQCbIDaTqPRvPDCC9y0FJ24CoEtaGKp0FCMErx169asWbMAICgoCAC8vLxWrVrF5QxQF+FgYqnja5HY59q1a2xiqUQiEdryAiJEMUoQH7UU9+zZk52dXVNTw3c5zlRRUWGaWFpQUOCs3TprGVa7PXjwgK2qFz16dMfatdjUxNlbEwsUo2T402q1mZmZzppYOuAyrHZMxXeKQ4cO/ZiejgA4fjx+9x0vNRCKUSIWpomlEydOtK9l4ayp+E7W2Ii/+AUCoIcHyuVIE0s5RzFKRKSmpiY1NXWoE0v5aoAOgdGISiVKJAiAKSnotvetclMUo0RczJcXWLBggfWJpc5ajJkj585hTAwCYGAg0sRSDlGMEjEadGKpsxZj5lpbG65ZgwAIgDIZ0sRSTlCMEpGymFhqum+VQBugQ6JSob8/AuCkSTiMlnwULA9EBEJECRHz8/O3bdvW09OTkJCwcuXKwsLCK1euAMCoUaN+/etfZ2dns9s7u5+qKlizBi5eBIkE3nkH3nsPPD35rmnYohglYldRUbFmzZrq6mpfX9/u7u7w8PCNGzfK5XLTHaHdVXc3bNsG//3fgAjp6bBvH0RE8F3T8EQxSghotdp9+/b19PSEh4dLpVKL2yK5t2PHYP16aGyEsDDYuxdeeIHvgoYhilFChjuNBtavh3/8Azw84Le/hV27wMeH75qGFYpRQkQAEfLzYetWePgQkpOhsBDi4viuafigGCVENM6cgbVroa4Oli2DR8uqEsfRyTtCRGPOHLh4ETZsgL/8pfeRc+dg1SoIDwdfX5gwAWQyuHq1z0v27AEPDzh71nJX4eGwZAkXNbsDilFCxCQoCPbsgaefBgD45BOYOxeuX4e334bCQti8GU6fhsRE+Pprvqt0M958F0AI4YNaDa+/DgsXwpEjj884bdwI8+fDunXwww8QFcVneW6FRqOEiNLOnYAIf/1rn7P2AQHw8cfQ0QF5efxV5n5oNEqIKJWVQVISTJxo+XhyMkRGQmlpnwfb26G1tc8jdGraDMUoIeLT0QHNzRATM/Cz0dFw/nyfRxYt4qAo90UxSgjpCxE8PPo8sns3PLrVdq8VK7isSOAoRgkRH39/GDsWamoGfraurvdUvkliIqSm9nmEroMyQ6eYCBGlhQtBrYbbty0fZw/St/ihoBglRJS2bgUAyMqCnp7HD7a3w6ZNMHIkZGfzVZc7oi/1hIhSSgrk58NvfwvJyfDqqzBhAtTUwF/+Av/+NxQW0qTRIaEYJUSsXnsNEhJg1y744ANoaYGQEJg/Hw4dgunT+a7MzdDSJIQQ4hDqjRJCiEMoRgkhxCEUo4QQ4hCKUUIIcQjFKCGEOIRilBBCHPL/sZRn2SAg4KIAAAAASUVORK5CYII=\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced16b63f0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"478936\n"
]
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced16b64b0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"695399\n"
]
}
],
"source": [
"for row in cpds[:4]:\n",
" display(row.m)\n",
" print(row.molregno)"
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {},
"outputs": [],
"source": [
"session.execute('set rdkit.tanimoto_threshold=0.7')\n",
"fps = session.query(Fps)"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [],
"source": [
"from razi.rdkit_postgresql.functions import featmorganbv_fp"
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced16beb20>"
]
},
"execution_count": 12,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"smiles = 'COC(=O)Nc1nc2cc(C(=O)Nc3cccc(CO)n3)ccc2[nH]1'\n",
"mol = Chem.MolFromSmiles(smiles)\n",
"fp = featmorganbv_fp(smiles)\n",
"mol"
]
},
{
"cell_type": "code",
"execution_count": 13,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<razi.rdkit_postgresql.functions.featmorganbv_fp at 0x7fced16b6650; featmorganbv_fp>"
]
},
"execution_count": 13,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"fp"
]
},
{
"cell_type": "code",
"execution_count": 14,
"metadata": {},
"outputs": [],
"source": [
"res = fps.filter(Fps.ffp2.tanimoto_sml(fp))"
]
},
{
"cell_type": "code",
"execution_count": 15,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"4"
]
},
"execution_count": 15,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"res.count()"
]
},
{
"cell_type": "code",
"execution_count": 16,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"9272\n",
"9260\n",
"9352\n",
"9353\n"
]
}
],
"source": [
"regno = []\n",
"for row in res:\n",
" print(row.molregno)\n",
" regno.append(row.molregno)"
]
},
{
"cell_type": "code",
"execution_count": 17,
"metadata": {},
"outputs": [],
"source": [
"cpds = session.query(Mols)"
]
},
{
"cell_type": "code",
"execution_count": 18,
"metadata": {},
"outputs": [],
"source": [
"cpds = cpds.filter(Mols.molregno.in_(regno))"
]
},
{
"cell_type": "code",
"execution_count": 19,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced14bdeb0>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced14bdf70>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced14c3070>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7fced14c3130>"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"for cpd in cpds[:10]:\n",
" display(cpd.m)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.7.7"
}
},
"nbformat": 4,
"nbformat_minor": 4
}
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