3.4 Adding scores to molecules using SD data

This next example program switches on the Analytic overlap method and also uses a little extra OEChem to attach the overlap scores to each molecule as SD data. This can be used to rescore a set of ROCS hits or to measure the overlap of ROCS alignments against an exlcusion region in the binding site.

 1 /**********************************************************************
 2 Copyright (C) 2005,2006,2007,2008 OpenEye Scientific Software, Inc.
 3 ***********************************************************************/
 4 #include "openeye.h"
 5
 6 #include "oeplatform.h"
 7 #include "oesystem.h"
 8 #include "oechem.h"
 9 #include "oeshape.h"
10
11 using namespace OEPlatform;
12 using namespace OESystem;
13 using namespace OEChem;
14 using namespace OEShape;
15 using namespace std;
16
17 int main(int argc,char *argv[])
18 {
19   if (argc!=4)
20     OEThrow.Usage("rescore <reffile> <rocs_hits_file> <output.sdf>");
21
22   oemolistream reffs(argv[1]);
23   oemolistream fitfs(argv[2]);
24   oemolostream outfs(argv[3]);
25
26   OEGraphMol refmol;
27   OEReadMolecule(reffs, refmol);
28
29   OEOverlap ov;
30   ov.SetMethod(OEOverlapMethod::Analytic);
31   ov.SetRefMol(refmol);
32
33   OEOverlapResults res;
34   OEGraphMol fitmol;
35   while (OEReadMolecule(fitfs, fitmol))
36   {
37     ov.Overlap(fitmol, res);
38     char buffer[10];
39     sprintf(buffer, "%-6.3f", res.tanimoto);
40     OESetSDData(fitmol, "AnalyticTanimoto", buffer);
41     OEWriteMolecule(outfs, fitmol);
42   }
43   return 0;
44 }
45

Listing:3.2 Rescoring pre-aligned structures

				Shape Toolkit C++ Programming Manual

				Shape Toolkit C++ Programming Manual