Code

[wip] Optional oechem#20

Code

Open

richardjgowers wants to merge 12 commits intoMobleyLab:mainMobleyLab/SeparatedTopologies:mainfrom OpenFreeEnergy:optional_oechemOpenFreeEnergy/SeparatedTopologies:optional_oechemCopy head branch name to clipboard

+191-53

Commits

Commits on Sep 12, 2023

• lift ring atom determination into separate function

  richardjgowers

  committed
  7408b6f

  Copy full SHA for 7408b6f

• add use_oechem option to substructure search

  richardjgowers

  committed
  a37d8c2

  Copy full SHA for a37d8c2

• add oechem option to determine rings

  richardjgowers

  committed
  2865c0a

  Copy full SHA for 2865c0a

• remove oechem import from top level

  richardjgowers

  committed
  9ba6158

  Copy full SHA for 9ba6158

• add use_oechem option to ligand_sdf

  richardjgowers

  committed
  77d327f

  Copy full SHA for 77d327f

• add stubs for rdkit functions

  richardjgowers

  committed
  7e78bf5

  Copy full SHA for 7e78bf5

• add stubs for rdkit functions in combined_coordinates

  richardjgowers

  committed
  26bf594

  Copy full SHA for 26bf594

Commits on Sep 13, 2023

• add align function using mdtraj

  Show description for d5c05ad
  richardjgowers

  committed
  d5c05ad

  Copy full SHA for d5c05ad

• rdkit implementation of ligand_sdf

  richardjgowers

  committed
  4d9cee9

  Copy full SHA for 4d9cee9

• first pass of substructure rdkit search

  Show description for 7059ba6
  richardjgowers

  committed
  7059ba6

  Copy full SHA for 7059ba6

Commits on Sep 14, 2023

• rdkit implementation of determine_rings

  richardjgowers

  committed
  58ba3f5

  Copy full SHA for 58ba3f5

• Update boresch_restraints.py

  richardjgowers

  authored
  3c40310

  Copy full SHA for 3c40310