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May 19, 2017 12:36
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| { | |
| "cells": [ | |
| { | |
| "cell_type": "code", | |
| "execution_count": 1, | |
| "metadata": { | |
| "collapsed": false | |
| }, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "2014.09.2\n" | |
| ] | |
| } | |
| ], | |
| "source": [ | |
| "from rdkit import rdBase\n", | |
| "print rdBase.rdkitVersion\n", | |
| "\n", | |
| "from rdkit import Chem\n", | |
| "from rdkit.Chem import Draw,AllChem" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 2, | |
| "metadata": { | |
| "collapsed": true | |
| }, | |
| "outputs": [], | |
| "source": [ | |
| "def get_aromatic_generalised_smarts(smarts):\n", | |
| " for arom_atom in (\"c\", \"o\", \"n\", \"s\"):\n", | |
| " smarts = smarts.replace(arom_atom, \"x\")\n", | |
| " smarts = smarts.replace(\"[xH]\", \"x\") # to take care of explicit hydrogen atoms\n", | |
| " # end for\n", | |
| "\n", | |
| " for char in smarts:\n", | |
| " if char == 'x':\n", | |
| " #smarts = smarts.replace(char, \":[*]\")\n", | |
| " smarts = smarts.replace(char, \"a\")\n", | |
| " # end if\n", | |
| " # end for\n", | |
| "\n", | |
| " #for char in smarts:\n", | |
| " # if char.isdigit():\n", | |
| " # if (\"[*]\"+char) in smarts:\n", | |
| " # for cycle_junction in (\"[*]1\", \"[*]2\", \"[*]3\", \"[*]4\", \"[*]5\", \"[*]6\", \"[*]7\", \"[*]8\", \"[*]9\"):\n", | |
| " # smarts = smarts.replace(cycle_junction, \"[*]:\" + cycle_junction[-1]) # that make the second cycle junction OK but introduce an error in the first cycle jonction that is corrected next line\n", | |
| " # # end for\n", | |
| " # smarts = smarts.replace(\":[*]:\"+char, \"[*]\"+char, 1) # to correct the first cycle junction.\n", | |
| " # break\n", | |
| " # # end if\n", | |
| " # # end if\n", | |
| " ## end for\n", | |
| " \n", | |
| " return smarts" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 3, | |
| "metadata": { | |
| "collapsed": false | |
| }, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "[*]a1aaa(Cl)a1\n" | |
| ] | |
| }, | |
| { | |
| "data": { | |
| "image/png": "iVBORw0KGgoAAAANSUhEUgAAASwAAAEsCAIAAAD2HxkiAAAFJ0lEQVR4nO3dW27bRgBAUarojrpA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\nSUVORK5CYII=\n", | |
| "text/plain": [ | |
| "<PIL.Image.Image image mode=RGB size=300x300 at 0x414AFD0>" | |
| ] | |
| }, | |
| "execution_count": 3, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "smarts1 = get_aromatic_generalised_smarts(\"[*]c1coc(Cl)n1\")\n", | |
| "print(smarts1)\n", | |
| "\n", | |
| "smarts1_mol = Chem.MolFromSmarts(smarts1)\n", | |
| "Draw.MolToImage(smarts1_mol)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 4, | |
| "metadata": { | |
| "collapsed": false | |
| }, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "[*]a1aaa(Cl)a1\n" | |
| ] | |
| }, | |
| { | |
| "data": { | |
| "image/png": "iVBORw0KGgoAAAANSUhEUgAAASwAAAEsCAIAAAD2HxkiAAAFJ0lEQVR4nO3dW27bRgBAUarojrpA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\nSUVORK5CYII=\n", | |
| "text/plain": [ | |
| "<PIL.Image.Image image mode=RGB size=300x300 at 0x5ED17B8>" | |
| ] | |
| }, | |
| "execution_count": 4, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "smarts2 = get_aromatic_generalised_smarts(\"[*]c1coc(Cl)c1\")\n", | |
| "print(smarts2)\n", | |
| "\n", | |
| "smarts2_mol = Chem.MolFromSmarts(smarts2)\n", | |
| "Draw.MolToImage(smarts2_mol)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 5, | |
| "metadata": { | |
| "collapsed": false | |
| }, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "[*]a1aaa(Cl)a1Ca2aaaaa2\n" | |
| ] | |
| }, | |
| { | |
| "data": { | |
| "image/png": "iVBORw0KGgoAAAANSUhEUgAAASwAAAEsCAIAAAD2HxkiAAAHoElEQVR4nO3dbXLiRhSGUZjKjmaB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\nxfIAAAAASUVORK5CYII=\n", | |
| "text/plain": [ | |
| "<PIL.Image.Image image mode=RGB size=300x300 at 0x414ABE0>" | |
| ] | |
| }, | |
| "execution_count": 5, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "smarts3 = get_aromatic_generalised_smarts(\"[*]c1coc(Cl)c1Cc2ccccc2\")\n", | |
| "print(smarts3)\n", | |
| "\n", | |
| "smarts3_mol = Chem.MolFromSmarts(smarts3)\n", | |
| "Draw.MolToImage(smarts3_mol)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": 6, | |
| "metadata": { | |
| "collapsed": false | |
| }, | |
| "outputs": [ | |
| { | |
| "name": "stdout", | |
| "output_type": "stream", | |
| "text": [ | |
| "[*]a3aaaaa3Na1aaa(Cl)a1Ca2aaaaa2\n" | |
| ] | |
| }, | |
| { | |
| "data": { | |
| "image/png": "iVBORw0KGgoAAAANSUhEUgAAASwAAAEsCAIAAAD2HxkiAAAJM0lEQVR4nO3dYZaiRhSAUczJjrJA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\ngGS/5JxKAAAAAElFTkSuQmCC\n", | |
| "text/plain": [ | |
| "<PIL.Image.Image image mode=RGB size=300x300 at 0x5ED1B38>" | |
| ] | |
| }, | |
| "execution_count": 6, | |
| "metadata": {}, | |
| "output_type": "execute_result" | |
| } | |
| ], | |
| "source": [ | |
| "smarts4 = get_aromatic_generalised_smarts(\"[*]c3ccscc3Nc1coc(Cl)c1Cc2cc[nH]cc2\")\n", | |
| "print(smarts4)\n", | |
| "\n", | |
| "smarts4_mol = Chem.MolFromSmarts(smarts4)\n", | |
| "Draw.MolToImage(smarts4_mol)" | |
| ] | |
| }, | |
| { | |
| "cell_type": "code", | |
| "execution_count": null, | |
| "metadata": { | |
| "collapsed": true | |
| }, | |
| "outputs": [], | |
| "source": [] | |
| } | |
| ], | |
| "metadata": { | |
| "kernelspec": { | |
| "display_name": "Python 2", | |
| "language": "python", | |
| "name": "python2" | |
| }, | |
| "language_info": { | |
| "codemirror_mode": { | |
| "name": "ipython", | |
| "version": 2 | |
| }, | |
| "file_extension": ".py", | |
| "mimetype": "text/x-python", | |
| "name": "python", | |
| "nbconvert_exporter": "python", | |
| "pygments_lexer": "ipython2", | |
| "version": "2.7.12" | |
| } | |
| }, | |
| "nbformat": 4, | |
| "nbformat_minor": 0 | |
| } |
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