Hi,
When comparing two molecules to verify if they are identical or not, I now
use the UniversalIsomorphismTester.isIsomorph method to test this.
However, I noticed that this type is actually a complete maximum common
subgraph (MCS) algorithm, and it offers actually too much for what I am
requesting.
In the light of computational cost minimization, would I be better off to
just generate InChi's for both structures and compare both strings instead
of running the UniversalIsomorphism method?
Or does CDK use the full MCS algorithm because this method is more reliable
(more robust) than the InChi generator?
Thanks in advance,
Nick VANDEWIELE
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