martimunicoy / peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

Home Page:https://martimunicoy.github.io/peleffy

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Compatibility with OpenFF allow_undefined_stereo parameter

martimunicoy opened this issue · comments

Description

OpenFF allow the initialization of molecules with undefined stereochemistry data (although the default behaviour is always complain about it). In some cases, (mainly during benchmarking) we might happen to skip this checking.

Solution

Allow the user to skip the stereochemistry verification through a parameter in the initialization of the Molecule class.