Code

[WIP] Biopolymer rdkit smarts#1301

Code

Merged

j-wags merged 3 commits intoopenforcefield:biopolymer_rdkit_smartsopenforcefield/openff-toolkit:biopolymer_rdkit_smartsfrom OpenFreeEnergy:biopolymer_rdkit_smartsCopy head branch name to clipboardMay 30, 2022

+120-171

Commits

Commits on May 11, 2022

• first pass at doing structure matching with rdkit instead of networkx

  richardjgowers

  committed
  b97901f

  Copy full SHA for b97901f

Commits on May 24, 2022

• current best attempt at fuzzy rdkit query

  richardjgowers

  committed
  35b351f

  Copy full SHA for 35b351f

Commits on May 30, 2022

• Merge branch 'biopolymer_rdkit_smarts' into biopolymer_rdkit_smarts

  j-wags

  authored
  0d073c7

  Copy full SHA for 0d073c7