Issues

• Implement structuregraphs using rustworkx or graphtool

  lamalab-org/structuregraph-helpers#14 · Filter by author kjappelbaum opened on Nov 1, 2022

• make substructure to hash customizable

  lamalab-org/structuregraph-helpers#13 · Filter by author kjappelbaum opened on Oct 26, 2022

• use systre key

  lamalab-org/structuregraph-helpers#12 · Filter by author kjappelbaum opened on Oct 18, 2022

• get "primitive" of structuregraph

  lamalab-org/structuregraph-helpers#11 · Filter by author kjappelbaum opened on Aug 10, 2022

• add option to get primitive in hash CLI

  enhancement
  lamalab-org/structuregraph-helpers#10 · Filter by author kjappelbaum opened on Aug 3, 2022

• fix docs lint issues

  documentation
  lamalab-org/structuregraph-helpers#9 · Filter by author kjappelbaum opened on Aug 2, 2022

• use voltage instead of to_jimage as edge attribute in hashing

  lamalab-org/structuregraph-helpers#4 · Filter by author kjappelbaum opened on Jul 28, 2022
  2

• Add to conda-forge

  lamalab-org/structuregraph-helpers#3 · Filter by author kjappelbaum opened on Jul 28, 2022
  1

• optimize get_subgraphs_as_molecules

  enhancement
  lamalab-org/structuregraph-helpers#15 · Filter by author kjappelbaum opened on Sep 6, 2021
  1

• read bonding network from cif file

  lamalab-org/structuregraph-helpers#5 · Filter by author kjappelbaum opened on Jun 16, 2021
  1