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using System;
public class rdktest
{
static void rxnTest() {
Console.WriteLine( "Reaction tests" );
var rxn = RDKFuncs.ReactionFromSmarts("[N:1][C:2].[OH][C:3]=[O:4]>>[C:2][N:1][C:3]=[O:4]");
var amine = RDKFuncs.MolFromSmiles("CCCN");
var acid = RDKFuncs.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=RDKFuncs.MolFromSmiles("c1ccccc1");
Console.WriteLine(" mol: "+m1+" "+m1.getNumAtoms());
ROMol m2=RDKFuncs.MolFromSmiles("c1ccccn1");
var fp1=RDKFuncs.MorganFingerprintMol(m1,2);
var fp2=RDKFuncs.MorganFingerprintMol(m2,2);
Console.WriteLine(" sim: "+RDKFuncs.DiceSimilaritySIVu32(fp1,fp2));
}
static void Main()
{
// ----- Object creation -----
Console.WriteLine( "Creating some objects:" );
ROMol m1=RDKFuncs.MolFromSmiles("c1ccccc1");
Console.WriteLine(" mol: "+m1+" "+m1.getNumAtoms());
ROMol m2=RDKFuncs.MolFromSmiles("c1ccccn1");
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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