Sorry for calling you stupid. ;)
I just meant if you have like 100'000 Molecules and assuming 25 % are aromatic
probably mostly benzene rings = 6 molecules + bonds that leads to 12* 25'000
= 300'000 records. Ok that's manageable since it's only an ID and a bit. But
depends mostly on the dataset. My focus is on smaller molecules. Probably also
the reason by graph matching does not seem to be that big of a problem.
How do you Map a certain Atom or Bond form the Database to the right one in the
AtomContainer created from Molfile?
Does Atom class also have an id like molecule class? Then it would not be that
difficult.
have a nice weekend
Regards,
Thomas
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