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Support for generalized charge changes #862

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ijpulidos opened this issue Sep 7, 2021 · 0 comments · Fixed by #973
Closed

Support for generalized charge changes #862

ijpulidos opened this issue Sep 7, 2021 · 0 comments · Fixed by #973
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@ijpulidos @dominicrufa
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0.10.0 Enhanced C...

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@ijpulidos
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ijpulidos commented Sep 7, 2021 •
edited

CC #780

Currently, only protein mutations support charge changes. Refactor to generalize to ligands as well.

Also use sum of formal charges to determine charges changes.
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0.10.0 Enhanced CLI with more stable ...
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add small molecule charge change support with test choderalab/perses
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@ijpulidos @dominicrufa