Hi,
First off: great work on the RDKit - a great resource for those of us that
like to cook up our own solutions to problems.
The default behavior of certain calls (e.g. Chem.SDMolSupplier,
Chem.MolToSmiles) has default behavior that is the opposite of what I would
generally want. For instance I might be processing docking files and want
to keep those pesky hydrogens, or I want to keep the stereochemical
information when I dump a smiles string.
I can understand why the current defaults might have been arrived at so I'm
not advocating the change in default behavior. Rather, I'm curious if one
could set the default behavior for an entire script (I write mostly
python). It maybe/is lazy of me but every so often I get caught out and
have to backtrack through a workflow.
Best,
Andy
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