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c_site modification #2

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nejci opened this issue Aug 12, 2022 · 0 comments
Open

c_site modification #2

nejci opened this issue Aug 12, 2022 · 0 comments
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enhancement New feature or request

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nejci commented Aug 12, 2022

When computing penalization term c_site, we should consider already computed/defined binding site (an output of cmcavity program). Currently we penalize individuals that have atom(s) outside a box.
@nejci nejci added the enhancement New feature or request label Aug 12, 2022
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