File: test.cs

package info (click to toggle)
rdkit 201203-3
  • links: PTS, VCS
  • area: main
  • in suites: wheezy
  • size: 37,840 kB
  • sloc: cpp: 93,902; python: 51,897; java: 5,192; ansic: 3,497; xml: 2,499; sql: 1,641; yacc: 1,518; lex: 1,076; makefile: 325; fortran: 183; sh: 153; cs: 51
file content (70 lines) | stat: -rw-r--r-- 2,100 bytes parent folder | download
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
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" );
    }
}