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MobleyLab / SeparatedTopologies Public

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[wip] Optional oechem#20

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richardjgowers wants to merge 12 commits intoMobleyLab:mainMobleyLab/SeparatedTopologies:mainfrom

OpenFreeEnergy:optional_oechemOpenFreeEnergy/SeparatedTopologies:optional_oechemCopy head branch name to clipboard

Conversation Commits12 (12)Checks Files changed

Open

[wip] Optional oechem#20
richardjgowers wants to merge 12 commits intoMobleyLab:mainfrom
OpenFreeEnergy:optional_oechem

Commits

Commits on Sep 12, 2023

lift ring atom determination into separate function
richardjgowers
committed
add use_oechem option to substructure search
richardjgowers
committed
add oechem option to determine rings
richardjgowers
committed
remove oechem import from top level
richardjgowers
committed
add use_oechem option to ligand_sdf
richardjgowers
committed
add stubs for rdkit functions
richardjgowers
committed
add stubs for rdkit functions in combined_coordinates
richardjgowers
committed

Commits on Sep 13, 2023

add align function using mdtraj
richardjgowers
committed
rdkit implementation of ligand_sdf
richardjgowers
committed
first pass of substructure rdkit search
richardjgowers
committed

Commits on Sep 14, 2023

rdkit implementation of determine_rings
richardjgowers
committed
Update boresch_restraints.py
richardjgowers
authored

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