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OpenFreeEnergy / kartograf

This is an package contains tools for setting up hybrid-topology FE calculations
https://kartograf.readthedocs.io/
MIT License
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filter_atoms_h_only_h_mapped filters even mapped heavy atoms #37

Closed okbckim closed 5 months ago

okbckim commented 7 months ago

Describe the bug A clear and concise description of what the bug is.

function filter_atoms_h_only_h_mapped filters mapped heavy atoms where they are different elements.

In this condition, only same elements including heavy atoms are mapped. But this function should only filter hydrogen <-> heavy atoms according to function name and doc.

    if (atomA.GetAtomicNum() == atomB.GetAtomicNum() == 1) or (
        atomA.GetAtomicNum() == atomB.GetAtomicNum() != 1
    ):
RiesBen commented 5 months ago

Oha! thanks for finding this! I will fix it :)

RiesBen commented 5 months ago

@okbckim this should be fixed now :)