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Commit [3b722e]

Initial commit

Authored by: Amanda-D 2025-04-19

Browse code at this revision

Parent: [d37b34]

Child: [d6730e]

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added	oddt/docking/AutodockVina.py
added	oddt/docking/__init__.py
added	oddt/docking/internal.py
added	oddt/filter/pains.smarts
added	oddt/fingerprints.py
added	oddt/interactions.py
added	oddt/metrics.py
added	oddt/pandas.py
added	oddt/scoring/__init__.py
added	oddt/scoring/descriptors/__init__.py
added	oddt/scoring/descriptors/binana.py
added	oddt/scoring/functions/NNScore.py
added	oddt/scoring/functions/NNScore/nnscore_descs.csv
added	oddt/scoring/functions/PLECscore.py
added	oddt/scoring/functions/PLECscore/plecscore_descs_p5_l1.csv.gz
added	oddt/scoring/functions/PLECscore/plecscore_linear_p5_l1_s65536_pdbbind2016.json
added	oddt/scoring/functions/RFScore.py
added	oddt/scoring/functions/RFScore/rfscore_descs_v1.csv
added	oddt/scoring/functions/RFScore/rfscore_descs_v2.csv
added	oddt/scoring/functions/RFScore/rfscore_descs_v3.csv
added	oddt/scoring/functions/__init__.py
added	oddt/scoring/models/__init__.py
added	oddt/scoring/models/classifiers.py
added	oddt/scoring/models/regressors.py
added	oddt/shape.py

oddt/docking/AutodockVina.py Diff Switch to side-by-side view

oddt/docking/init.py Diff Switch to side-by-side view

oddt/docking/internal.py Diff Switch to side-by-side view

oddt/filter/pains.smarts Diff Switch to side-by-side view

oddt/fingerprints.py Diff Switch to side-by-side view

oddt/interactions.py Diff Switch to side-by-side view

oddt/metrics.py Diff Switch to side-by-side view

oddt/pandas.py Diff Switch to side-by-side view

oddt/scoring/init.py Diff Switch to side-by-side view

oddt/scoring/descriptors/init.py Diff Switch to side-by-side view

oddt/scoring/descriptors/binana.py Diff Switch to side-by-side view

oddt/scoring/functions/NNScore.py Diff Switch to side-by-side view

oddt/scoring/functions/NNScore/nnscore_descs.csv Diff Switch to side-by-side view

oddt/scoring/functions/PLECscore.py Diff Switch to side-by-side view

oddt/scoring/functions/PLECscore/plecscore_descs_p5_l1.csv.gz

Binary file was added.

oddt/scoring/functions/PLECscore/plecscore_linear_p5_l1_s65536_pdbbind2016.json Diff Switch to side-by-side view

oddt/scoring/functions/RFScore.py Diff Switch to side-by-side view

oddt/scoring/functions/RFScore/rfscore_descs_v1.csv Diff Switch to side-by-side view

oddt/scoring/functions/RFScore/rfscore_descs_v2.csv Diff Switch to side-by-side view

oddt/scoring/functions/RFScore/rfscore_descs_v3.csv Diff Switch to side-by-side view

oddt/scoring/functions/init.py Diff Switch to side-by-side view

oddt/scoring/models/init.py Diff Switch to side-by-side view

oddt/scoring/models/classifiers.py Diff Switch to side-by-side view

oddt/scoring/models/regressors.py Diff Switch to side-by-side view

oddt/shape.py Diff Switch to side-by-side view

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