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 non-c
Hi Martin,
The InChI is an identifier and not a structure representation it should
never be used as such. For maximum preservation you should store compounds
as Kekulé SMILES or Molfile. You can store additional data such as
coordinates supplementary to the SMILES.
You might find a recent present
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 belo
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