Just to add on - if you really want to use InChI (don't) then you could
store the AuxInfo but the CDK doesn't have a conversion method that accepts
it when turning it back into an AtomContainer.
I also notice you're using unique SMILES (default by old APIs), you
probably want isomeric that a
Hi,
we would like to store compounds in our database as InChIs. Problem is
that the round-trip to inchi and back changes the compound structure
(IAtomContainer) for about 40 percent of our structures, i.e. mol !=
mol.fromInchi(mol.toInchi)
As an example: CC(=O)N becomes CC(=N)O (See code
2 matches
Mail list logo
