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Implement structuregraphs using rustworkx or graphtool

Status: Open.

#14 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Nov 1, 2022

make substructure to hash customizable

Status: Open.

#13 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Oct 26, 2022

use systre key

Status: Open.

#12 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Oct 18, 2022

get "primitive" of structuregraph

Status: Open.

#11 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Aug 10, 2022

add option to get primitive in hash CLI

enhancementNew feature or requestNew feature or request

Status: Open.

#10 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Aug 3, 2022

fix docs lint issues

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#9 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Aug 2, 2022

use voltage instead of <code>to_jimage</code> as edge attribute in hashing

Status: Open.

#4 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Jul 28, 2022

Add to conda-forge

Status: Open.

#3 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Jul 28, 2022

optimize <code>get_subgraphs_as_molecules</code>

enhancementNew feature or requestNew feature or request

Status: Open.

#15 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Sep 6, 2021

read bonding network from cif file

Status: Open.

#5 In lamalab-org/structuregraph-helpers;

· kjappelbaum opened on Jun 16, 2021