Hello Riccardo, Adrian , Greg and everyone else,
Thank you for all the replies:
I like the mol_from_pkl that greg pointed out
Thanks for pointers to the razi project ...I had looked at sqlalchemy but
decided to go with pure django ORM and then use raw() calls to get the
models from the database.
Good evening,
I have some molecules with neutral amidine heads. I would like to
make them positively charged. So I do:
mol = Chem.MolFromMolFile('input.mol', removeHs=False)
q = Chem.MolFromSmarts('[NH]=C[NH2]')
for mat in mol.GetSubstructMatches(q):
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