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
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:
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]:
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