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populate drugs structure property table #142
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This is pretty straight forward with python rdkit. Just need to know how detailed we want the fingerprints to be
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also need to add mordred descriptors |
@sgosline What are your thoughts on changing the schema for Drug Descriptor to have three columns, improve_drug_id, fingerprint, and mordred? Also what should these files be called? "{dataset}_drug_descriptor.tsv"? or "{dataset}_structures.tsv"? Current Schema:
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There are currently 1800 different mordred descriptors - creating an entry for each drug will be time consuming and space intensive. We need a use case/algorithm to motivate this further. |
Here is the script to intrgrate: https://github.com/adpartin/mol-features/blob/master/src/gen_mol_fea.py |
need to add drug structure/fingerprints.
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