FastSearch class

Previous Topic Next Topic
 
classic Classic list List threaded Threaded
1 message Options
Reply | Threaded
Open this post in threaded view
|

FastSearch class

Rob Soe
Hi all,
I have the following code which I borrowed from http://openbabel.org/api/2.2.0/classOpenBabel_1_1FastSearch.shtml

I am wondering how I can retrieve similar molecules (molecules compared to "patternMol"). In the comment, it says "read the candidate molecules" but can someone give an example how to read/retrieve the molecules?

I want to retrieve such similar molecules (OBMol) so that I can get information such as molecules' title (via GetTitle()) and so on.

multimap<double, unsigned int> SeekposMap;
// to find molecules with Tanimoto coefficient > MinTani
fs.FindSimilar(&patternMol, SeekposMap, MinTani);
multimap<double, unsigned int>::reverse_iterator itr;
for(itr=SeekposMap.rbegin();itr!=SeekposMap.rend();++itr)
{
datastream.seekg(itr->second);
// ... read the candidate molecule
}


Thank you very much as always.

------------------------------------------------------------------------------
This SF.net email is sponsored by Sprint
What will you do first with EVO, the first 4G phone?
Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first
_______________________________________________
OpenBabel-discuss mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss