Protein Graph Library
residue_id
column to PDB dfs to enable easier accounting in atom graphs.graphein.protein.visualisation.asteroid_plot
. Contribution by @avivko.graphein.protein.features.nodes.dssp
. Contribution by @avivko.ml.ProteinGraphDataset
.graphein.molecule.graphs.construct_graph
. Interface is simplified to simply path="some/path.extension"
instead of separate inputs like mol2_path=...
and sdf_path=...
.graphein.protein.visualisation.asteroid_plot
. Contribution by @avivko.graphein.protein.features.nodes.dssp
. Contribution by @avivko.graphein.molecule.graphs.construct_graph
. Interface is simplified to simply path="some/path.extension"
instead of separate inputs like mol2_path=...
and sdf_path=...
.Full Changelog: https://github.com/a-r-j/graphein/compare/v.1.3.0...v1.4.0
Full Changelog: https://github.com/a-r-j/graphein/compare/v1.2.1...v.1.3.0
[WIP][Protein] add vector node features. by @a-r-j in https://github.com/a-r-j/graphein/pull/124
[WIP] add PDB and PyMol utilities [utils] by @a-r-j in https://github.com/a-r-j/graphein/pull/121
fix edges functions adding nodes to graphs with chain selections #134 by @a-r-j in https://github.com/a-r-j/graphein/pull/136
[Feature] - #124 adds support for vector features associated protein protein geometry. #120 #122
[Feature] - #124 adds visualisation of vector features in 3D graph plots.
[Feature] - #121 adds functions for saving graph data to PDB files.
[Bugfix] - #136 changes generator comprehension when updating coordinates in subgraphs to list comprehension to allow pickling
[Bugfix] - #136 fixes bug in edge construction functions using chain selections where nodes from unselected chains would be added to the graph.
graphein.protein.graphs.compute_rgroup_dataframe
and moves it to graphein.protein.utils
. All internal references have been moved accordingly.Full Changelog: https://github.com/a-r-j/graphein/compare/v1.2.0...v1.2.1
[Feature] - #104 adds support for asteroid plots and distance matrix visualisation. [Feature] - #104 adds support for protein graph analytics (graphein.protein.analysis) [Feature] - #110 adds support for secondary structure & surface-based subgraphs [Feature] - #113 adds CLI support(!) [Feature] - #116 adds support for onehot-encoded amino acid features as node attributes. [Feature] - #119 Adds plotly-based visualisation for PPI Graphs [Bugfix] - #110 fixes minor bug in asa where it would fail if added as a first/only dssp feature. [Bugfix] - #110 Adds install for DSSP in Dockerfile [Bugfix] - #110 Adds conda install & DSSP to tests [Bugfix] - #119 Delaunay Triangulation computed over all atoms by default. Adds an option to restrict it to certain atom types. [Bugfix] - #119 Minor fixes to stability of RNA Graph Plotting [Bugfix] - #119 add tolerance parameter to add_atomic_edges [Documentation] - #104 Adds notebooks for visualisation, RNA SS Graphs, protein graph analytics [Documentation] - #119 Overhaul of docs & tutorial notebooks. Adds interactive plots to docs, improves docstrings, doc formatting, doc requirements.
#119 - Refactor RNA Graph constants from graphein.rna.graphs to graphein.rna.constants. Only problematic if constants were accessed directly. All internal references have been moved accordingly.
Adds subgraphing support, bugfixes as per changelog.