The two attached PDB files differ in that one has a hydrogen on N17 and the
other doesn't.
But, with openbabel-2.3.1, I get the same InChI key
twomack@fs1:~/projects/grade-inchi-2% obabel 4PC.grade_PDB_ligand.pdb -oinchi
-xK
GPLPRFCWPJTQND-IVZWLZJFSA-
Hi
I read that openbabel can read png to mol but would it be possible to then
export the mol as png/svg/jpg formats? Is there somewhere i can find out
how to do it with the C++ implementation?
Thank you.
--
Try before you
Hello,
>i think with a .fs generated with FP3, FP4 or MACCS the -s parameter is a
>SMARTS strings, instead a SMILES string, am i right?
no. For FP3 and FP4 the SMARTS patterns in a pattern file generate the bits in
the fingerprint. The input still has to be a SMILES.
AFAIK OpenBabel cannot gene
