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Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
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Update getFingerprint in moleculekit #111

Closed NikSchap2107 closed 2 years ago

NikSchap2107 commented 2 years ago

Current fingerprint does not take chirality into account. This needs to be updated in the following location: return AllChem.GetHashedMorganFingerprint(self._mol, radius, num_bits)

to

return AllChem.GetHashedMorganFingerprint(self._mol, radius, num_bits, useChirality=True)

stefdoerr commented 2 years ago

https://github.com/Acellera/moleculekit/commit/9a74337659563f6edef2af5c16953fab32d9b98f Done

stefdoerr commented 2 years ago

Oops, undid the accidental change in fixHs https://github.com/Acellera/moleculekit/commit/96d2cb3dc6235288d4dde2b0f92fd4206b7f4549