You probably are aware of this, but OBfit can probably start you if you can
manipulate the smarts pattern to include what you want as the scaffold in a
more generalized SMARTS pattern? Maybe you could generate a list of
possible substitutions for a functional group in the pattern, and then it
woul
Dear all
I am using Openbabel for converting pdb file to its corresponding inchi
notation. Its working well, but problem is coming in identifying the real
number of the atoms in the pdb files as Inchi notation is gives its own
identifying number.
Can some body help me in getting this information.
T
