{ "metadata": { "name": "", "signature": "sha256:e844ba3b0bf25554e82db1e97e98433d65adda6ab816b0a89ed70053fb79c7d3" }, "nbformat": 3, "nbformat_minor": 0, "worksheets": [ { "cells": [ { "cell_type": "code", "collapsed": false, "input": [ "from __future__ import absolute_import, division, print_function\n", "\n", "from rdkit.Chem import AllChem as Chem\n", "from rdkit.Chem import Draw\n", "from rdkit.Chem.Draw import IPythonConsole\n", "Draw.DrawingOptions.atomLabelFontSize = 18" ], "language": "python", "metadata": {}, "outputs": [], "prompt_number": 1 }, { "cell_type": "code", "collapsed": false, "input": [ "import sdf_tools as sdft" ], "language": "python", "metadata": {}, "outputs": [ { "output_type": "stream", "stream": "stdout", "text": [ " > interactive session, trying to import display_png from IPython... success!\n", " > found environment var" ] }, { "output_type": "stream", "stream": "stdout", "text": [ " /home/apl/aviru/db_reports\n" ] } ], "prompt_number": 2 }, { "cell_type": "code", "collapsed": false, "input": [ "%pylab inline" ], "language": "python", "metadata": {}, "outputs": [ { "output_type": "stream", "stream": "stdout", "text": [ "Populating the interactive namespace from numpy and matplotlib\n" ] } ], "prompt_number": 3 }, { "cell_type": "code", "collapsed": false, "input": [ "sdf_list = sdft.load_sdf(\"sdf/testset.sdf\")" ], "language": "python", "metadata": {}, "outputs": [ { "output_type": "stream", "stream": "stdout", "text": [ " > sdf sdf/testset loaded with 134 records.\n" ] } ], "prompt_number": 8 }, { "cell_type": "code", "collapsed": false, "input": [ "esters = sdft.substruct_search(sdf_list, \"COC=O\")" ], "language": "python", "metadata": {}, "outputs": [ { "output_type": "stream", "stream": "stdout", "text": [ " > searching...\n", "\r", " processed: 134 found: 12\n", " done.\n" ] } ], "prompt_number": 9 }, { "cell_type": "code", "collapsed": false, "input": [ "sdft.show_scattermatrix(esters, [\"n_pIC50\", \"n_logp\"])" ], "language": "python", "metadata": {}, "outputs": [ { "metadata": {}, "output_type": "display_data", "png": 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"text": [ "" ] } ], "prompt_number": 10 }, { "cell_type": "code", "collapsed": false, "input": [ "sdft.show_hist(sdf_list)" ], "language": "python", "metadata": {}, "outputs": [ { "metadata": {}, "output_type": "display_data", "png": 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"text": [ "" ] } ], "prompt_number": 11 }, { "cell_type": "code", "collapsed": false, "input": [ "sdft.show_record(esters[0])" ], "language": "python", "metadata": {}, "outputs": [ { "metadata": {}, "output_type": "display_data", "png": 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}, { "output_type": "stream", "stream": "stdout", "text": [ " k_molid : 88\n", " n_hba : 7\n", " n_hbd : 2\n", " n_logp : 2.86\n", " n_molwt : 386.79\n", " n_pIC50 : 6.48\n", " n_rotb : 5\n", " n_tpsa : 105\n", " s_family : A.1\n", " s_formula : C19H15ClN2O5\n", " s_name : Oxazepam-hemisuccinate\n", " s_set : 2\n", "___________________________________________________________________________\n" ] } ], "prompt_number": 12 }, { "cell_type": "code", "collapsed": false, "input": [], "language": "python", "metadata": {}, "outputs": [] } ], "metadata": {} } ] }