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