Greg Landrum ac54eb3209 Add an in place version of most of the MolStandardize functionality (#6491) ...

* reionizer and uncharger and normalizer can now operate in place

* add removeUnmatchedAtoms argument to in-place version of runReactant

When set to false atoms which are not explicitly removed by the reaction are preserved

* Fix a case where transforms were incorrectly updating atomic numbers

* add more inplace operations to MolStandardize

* support those in the Python layer

* support inplace for the rest of the python wrappers

* move a few more functions over to the inplace code

2023-07-21 08:44:41 +02:00

3.4 KiB

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