v1.2.1

[a-r-j]

What's Changed

• [WIP][Protein] add vector node features. by @a-r-j in [WIP][Protein] add vector node features. #124

• [WIP] add PDB and PyMol utilities [utils] by @a-r-j in [WIP] add PDB and PyMol utilities [utils]  #121

• fix edges functions adding nodes to graphs with chain selections chain_selection returns KeyError: 'residue_name' #134 by @a-r-j in fix edges functions adding nodes to graphs with chain selections #134 #136

• [Feature] - [WIP][Protein] add vector node features. #124 adds support for vector features associated protein protein geometry. Add sidechain vector node feature #120 Add CA-CB node vector feature #122

• [Feature] - [WIP][Protein] add vector node features. #124 adds visualisation of vector features in 3D graph plots.

• [Feature] - [WIP] add PDB and PyMol utilities [utils]  #121 adds functions for saving graph data to PDB files.

• [Bugfix] - fix edges functions adding nodes to graphs with chain selections #134 #136 changes generator comprehension when updating coordinates in subgraphs to list comprehension to allow pickling

• [Bugfix] - fix edges functions adding nodes to graphs with chain selections #134 #136 fixes bug in edge construction functions using chain selections where nodes from unselected chains would be added to the graph.

Breaking Changes

• [WIP][Protein] add vector node features. #124 refactors graphein.protein.graphs.compute_rgroup_dataframe and moves it to graphein.protein.utils. All internal references have been moved accordingly.

Full Changelog: v1.2.0...v1.2.1

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This discussion was created from the release v1.2.1.