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OpenFreeEnergy / kartograf

This package contains tools for setting up hybrid-topology FE calculations
https://kartograf.readthedocs.io/
MIT License
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ring filters - make sure the bool flag does what it should! #19

Closed RiesBen closed 1 year ago

RiesBen commented 1 year ago

https://github.com/OpenFreeEnergy/kartograf/blob/ea612b10354a0e162e7152be9aebfaed76fe48ef/src/kartograf/atom_mapper.py#L65C1-L66C1

I think this is going nowhere! I should wire it like the H-Heavy Atom mapping code.