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.
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