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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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Add Filter for Non-Heavy to Heavy #34

Closed RiesBen closed 9 months ago

RiesBen commented 10 months ago

Is your feature request related to a problem? Please describe. Adding a filter, that allows to inhibit non-heav to heavz atom changes, could be useful for some folks!

Describe the solution you'd like There should be a filter function no heavy-to-nonheavy

Additional context some FE code, can not handle the bonded change.

RiesBen commented 9 months ago

This filter is already present! https://github.com/OpenFreeEnergy/kartograf/blob/bd63ed4efa1327b612b5293151fca4490256a923/src/kartograf/filters/element_change.py#L10