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Steric clash detection #883

Merged
merged 4 commits into from
Oct 14, 2022
Merged

Steric clash detection #883

merged 4 commits into from
Oct 14, 2022

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jkausrelay
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  • Add a simple function to detect (self) steric clashes based on the frc
  • Clean up duplicate plot_atom_mapping_grid fn

maxentile
maxentile approved these changes Oct 14, 2022
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timemachine/fe/model_utils.py Outdated Show resolved Hide resolved
proteneer
proteneer approved these changes Oct 14, 2022
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@proteneer proteneer left a comment

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lgtm! would be good to also do this for the solvent/complex, but vacuum is insightful already!

@maxentile maxentile mentioned this pull request Oct 14, 2022
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@jkausrelay jkausrelay enabled auto-merge (squash) October 14, 2022 19:46
@jkausrelay jkausrelay merged commit e6233c9 into master Oct 14, 2022
@proteneer proteneer deleted the steric_clash branch November 8, 2022 01:21
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@maxentile maxentile maxentile approved these changes

@proteneer proteneer proteneer approved these changes

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@jkausrelay @proteneer @maxentile