I have a database of molecules in pdb files. I'd like to go through each
molecule and see if it has certain substructures, and if they do identify
which atoms are part of that substructure. So it's easy enough to read the
pdb file in, convert it to SMILES representation, and then do a SMARTS
query to look for my substructures. However, if the SMARTS query reports
that the substructure is present in the molecule, I'm not sure how to
identify the atoms in the pdb file which make up the match. Any ideas?
--
******************************************
Brett T. Hannigan
8011 Ardleigh St.
Philadelphia, PA 19118
brett.hanni...@gmail.com
******************************************
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