Closed a-r-j closed 2 years ago
Check out this pull request on
See visual diffs & provide feedback on Jupyter Notebooks.
Powered by ReviewNB
SonarCloud Quality Gate failed.
0 Bugs
0 Vulnerabilities
0 Security Hotspots
0 Code Smells
No Coverage information
6.0% Duplication
add RNA atomic edge funcs
add RNA 3D constants
add bpRNA parser
add Ryan's Nussinov algo implementation
add radius of gyration feature
add positional encoding of sequence
update docstrings and add interface subgraphs
docstring
rm unused import
add rich as a base requirement
update version string
black
add additional RNA tests
update rna docs
finalise RNA tutorial with 3D structures
merge
add edge funcs
add RNA graphs
add rna subgraphs
add rna features
update rna constants
resolve circular import
move edge funcs to submodule
make subgraphs editable downstream
set node size multiplier to a saner default
add smiles test file
use rich-click for cli, minor linting
add distance edges
add RNA visualisation
add nussinov test
use rich-click instead of click
add rna test structure
skip nussinov cell to avoid timeout
simplify af2 structure retrieval #168
add plddt colouring for AF2
linting
bugfixes for AF2
add edge distance func
add graph feats to docs
add fully connected and distance window edges
remove erroneous import
add molecule features
add conformer generation and fragment graphs
update top level init with version and loguru logging
update changelog
black, isort
add loguru as dependency
fix edge construction funcs
fix rdkit util tests
fix tests
fix tests
try converting everything to tensor
fix edge distance func
fix conversion
add zinc & chembl utils
add molecule modelling tutorial.ipynb
add smilite dependency
fix notebook test
remove tests for molecule tutorial
update requirements
isort
add sequence homology splitting
update docs
rollback nx version
fix blast
fix blast
add antibody tutorial
update notebook for docs
fix dataset readme tables
add notebooks
update notebooks and docs
remove antibody_dev example
add line graph
update rna tests
update CLI
update ML utils
add dynamics features
add degree oh
fix naming
add naming changes to RNA
update molecule utils
update chain graph tutorial
update intersphinx mappings
isort
black
fix test
skip inconsistent mol test
skip zinc tests
add skip to ppi graph test if HGNC unavailable
remove debug cell
pin nx version
remove nx version pin
pin mpl chord dependency
proper HETATM handling
add pyg visualisation
resolve dataframe handling
update to tutorial for df handling
restore plddt vis
pin scipy version for plots
unpin scipy dependency
skip API calls in tutorials
update changelog
update version to 1.5.0rc1
Reference Issues/PRs
What does this implement/fix? Explain your changes
What testing did you do to verify the changes in this PR?