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Write tests for DataLoader classes #4

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leojklarner opened this issue Jan 14, 2021 · 0 comments

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leojklarner commented Jan 14, 2021 •

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splitting and scaling

Molecular property prediction

loading benchamarks
validating SMILES
featurisation to fingerprints, fragments and fragprints

Protein ligand binding affinity

loading benchmarks
validating pdb/sdf files
featurisation to graph-based features, interaction-based features
check whether ligand extraction is correct by comparing extracted ligand IDs to those in PDBbind

leojklarner self-assigned this

Ryan-Rhys added a commit that referenced this issue


          Merge pull request #4 from leojklarner/main

2edec96

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leojklarner mentioned this issue

Code clean-up, increased modularity and more tests. #63

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