[wip] Optional oechem - #20

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richardjgowers wants to merge 12 commits into

MobleyLab:mainfrom

OpenFreeEnergy:optional_oechem

Commits on Sep 12, 2023

lift ring atom determination into separate function
richardjgowers
committed
7408b6f
add use_oechem option to substructure search
richardjgowers
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a37d8c2
add oechem option to determine rings
richardjgowers
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2865c0a
remove oechem import from top level
richardjgowers
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9ba6158
add use_oechem option to ligand_sdf
richardjgowers
committed
77d327f
add stubs for rdkit functions
richardjgowers
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7e78bf5
add stubs for rdkit functions in combined_coordinates
richardjgowers
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26bf594

Commits on Sep 13, 2023

add align function using mdtraj
richardjgowers
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d5c05ad
rdkit implementation of ligand_sdf
richardjgowers
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4d9cee9
first pass of substructure rdkit search
richardjgowers
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7059ba6

Commits on Sep 14, 2023

rdkit implementation of determine_rings
richardjgowers
committed
58ba3f5
Update boresch_restraints.py
richardjgowers
authored
3c40310