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https://github.com/rdkit/rdkit.git
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74 lines
2.3 KiB
C#
74 lines
2.3 KiB
C#
using System;
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using GraphMolWrap;
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public class rdktest
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{
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// static void rxnTest() {
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// Console.WriteLine( "Reaction tests" );
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// var rxn = ChemicalReaction.ReactionFromSmarts("[N:1][C:2].[OH][C:3]=[O:4]>>[C:2][N:1][C:3]=[O:4]");
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// var amine = RWMol.MolFromSmiles("CCCN");
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// var acid = RWMol.MolFromSmiles("C1CC1CC(=O)O");
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// ROMol[] rs = {amine,acid};
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// ROMol_Vect rv = new ROMol_Vect(rs);
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// for(var i=0;i<100000;i++){
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// var ps=rxn.runReactants(rv);
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// if(i%100 == 0) {
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// Console.WriteLine( "\t{0}", i );
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// }
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// }
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// Console.WriteLine( "Goodbye" );
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// }
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// static void smiTest() {
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// Console.WriteLine( "repeatedly from smiles" );
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// for(var i=0;i<1000000;i++){
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// ROMol m1=RDKFuncs.MolFromSmiles("c1ccccc1");
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// if(i%1000 == 0) {
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// Console.WriteLine( "\t{0}", i );
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// }
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// }
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// Console.WriteLine( "Goodbye" );
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// }
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static void morganTest()
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{
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// ----- Object creation -----
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Console.WriteLine( "Creating some objects:" );
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ROMol m1=RWMol.MolFromSmiles("c1ccccc1");
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Console.WriteLine(" mol: "+m1+" "+m1.getNumAtoms());
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ROMol m2=RWMol.MolFromSmiles("c1ccccn1");
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var fp1=RDKFuncs.MorganFingerprintMol(m1,2);
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var fp2=RDKFuncs.MorganFingerprintMol(m2,2);
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Console.WriteLine(" sim: "+RDKFuncs.DiceSimilarity(fp1,fp2));
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}
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static void Main()
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{
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// ----- Object creation -----
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Console.WriteLine( "Creating some objects:" );
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ROMol m1=RWMol.MolFromSmiles("c1ccccc1");
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Console.WriteLine(" mol: "+m1+" "+m1.getNumAtoms());
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ROMol m2=RWMol.MolFromSmiles("c1ccccn1");
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Console.WriteLine(" smi: "+m1+" "+m1.MolToSmiles());
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Console.WriteLine(" smi2: "+m2+" "+m2.MolToSmiles());
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ExplicitBitVect fp1=RDKFuncs.LayeredFingerprintMol(m1);
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ExplicitBitVect fp2=RDKFuncs.LayeredFingerprintMol(m2);
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Console.WriteLine(" sim: "+RDKFuncs.TanimotoSimilarityEBV(fp1,fp2));
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//rxnTest();
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//smiTest();
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morganTest();
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Console.WriteLine( "Goodbye" );
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}
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}
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