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Published 20 hours ago • verified publisher icon a-r-j

Protein_ligand graph support & junction tree feature

Open yuanqidu opened this issue 2 years ago • 4 comments

Reference Issues/PRs

What does this implement/fix? Explain your changes

Issue #162 a preliminary version of implementation, comments not edited, a couple of points need to be discussed including multiple TODOs and the choice of rdkit or pdb dataframe for ligand. Basic structures and features work out fine, but may need more testing.

What testing did you do to verify the changes in this PR?

for protein_ligand graph, tests/protein_ligand/test_graphs, right now only basic features are tested, see protein_ligand/config.py

for junction tree feature, tests/molecule/test_graphs, only basic usage is tested

yuanqidu avatar Apr 24 '22 04:04 yuanqidu

Review & discussion needed :D

yuanqidu avatar Apr 24 '22 04:04 yuanqidu

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sonarqubecloud[bot] avatar May 09 '22 20:05 sonarqubecloud[bot]

Kudos, SonarCloud Quality Gate passed!    Quality Gate passed

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sonarqubecloud[bot] avatar Jul 06 '22 17:07 sonarqubecloud[bot]

Kudos, SonarCloud Quality Gate passed!    Quality Gate passed

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sonarqubecloud[bot] avatar Aug 23 '23 16:08 sonarqubecloud[bot]