Hi all,
I recently discovered the “GenerateMoleculeHashString” in function in
rdMolHash. It has several features which seem attractive including being
faster than InchiKey calculation and accepting wildcard atoms. It seems
like a better option than my current approach of hashing the canonical
SMILES but I couldn’t find anything about it in the mailing list archives
and I’d like to understand it better before I incorporate it in my work.
I’ve determined that a hash (i.e
100-10-9-koXJdQ-VrNVKw-Srh2xg-7kztBA-2qU33A-Vr7YHA) has the following
structure: <Hash Version>-<# of Atoms>-<# of bonds>-<CRC32 of Molecular
Formula>-<NonChiralAtomsHash>-<NonChiralBondsHash>-<ChiralAtomsHash>-<ChiralBondsHash>-<ChiralityHash>.
However, I don’t quite understand how the “computeMorganCodeHash” function
is used to calculate each of the blocks. Is there a reference describing
this method?
Thanks,
James
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James G Jeffryes
Doctoral Candidate
Tyo lab, Chemical & Biological Engineering
Northwestern University
Mathematics and Computer Science Division
Argonne National Laboratory
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