Re: [Rdkit-discuss] explicit valence exceeds atom degree for GetHashedAtomPairFingerprintAsBitVect when using standardiser

Hi Greg (and Francis), Thanks for your swift reply, this solves my issue. Kind Regards, Rebecca Mackenzie _ Dr Rebecca Mackenzie STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD Telephone: +44(0)1925 603969 Email:

[Rdkit-discuss] Availability of additional command line scripts

Hi All, I'll like to share with you the availability of the following new command line scripts, being distributed as part of MayaChemTools package: o RDKitCalculatePartialCharges.py o RDKitDrawMoleculesAndDataTable.py o RDKitPerformRGroupDecomposition.py o RDKitRemoveSalts.py In

Re: [Rdkit-discuss] explicit valence exceeds atom degree for GetHashedAtomPairFingerprintAsBitVect when using standardiser

Hi Rebecca, It looks like the standardiser modifies the molecule but does not update computed values like valences. If you call UpdatePropertyCache(), everything seems fine: In [22]: m = Chem.MolFromSmiles("C(=O)(c1ccc(cc1)O)O") In [23]: std_m = rules.run(m) In [24]: