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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	tests/data/pdbbind/INDEX.2007.core.data
added	tests/data/pdbbind/INDEX.2007.general.data
added	tests/data/pdbbind/INDEX.2007.refined.data
added	tests/data/pdbbind/INDEX_core_data.2013
added	tests/data/pdbbind/INDEX_general_PL_data.2013
added	tests/data/pdbbind/INDEX_refined_data.2013
added	tests/data/pdbbind/index/INDEX_core_data.2016
added	tests/data/pdbbind/index/INDEX_general_PL_data.2016
added	tests/data/pdbbind/index/INDEX_refined_data.2016
added	tests/data/results/xiap/autodock_vina_scores.csv
added	tests/data/results/xiap/mols_atom_dict.csv
added	tests/data/results/xiap/nnscore_descs_ob.csv
added	tests/data/results/xiap/nnscore_descs_rdk.csv
added	tests/data/results/xiap/prot_atom_dict.csv
added	tests/data/results/xiap/rfscore_v1_descs.csv
added	tests/data/results/xiap/rfscore_v2_descs.csv
added	tests/data/results/xiap/rfscore_v3_descs.csv
added	tests/test_datasets.py
added	tests/test_descriptors.py
added	tests/test_fingerprints.py
added	tests/test_interactions.py
added	tests/test_metrics.py
added	tests/test_models.py
added	tests/test_pandas.py
added	tests/test_rdkitfixer.py

tests/data/pdbbind/INDEX.2007.core.data Diff Switch to unified view

tests/data/pdbbind/INDEX.2007.general.data Diff Switch to unified view

tests/data/pdbbind/INDEX.2007.refined.data Diff Switch to unified view

tests/data/pdbbind/INDEX_core_data.2013 Diff Switch to unified view

tests/data/pdbbind/INDEX_general_PL_data.2013 Diff Switch to unified view

tests/data/pdbbind/INDEX_refined_data.2013 Diff Switch to unified view

tests/data/pdbbind/index/INDEX_core_data.2016 Diff Switch to unified view

tests/data/pdbbind/index/INDEX_general_PL_data.2016 Diff Switch to unified view

tests/data/pdbbind/index/INDEX_refined_data.2016 Diff Switch to unified view

tests/data/results/xiap/autodock_vina_scores.csv Diff Switch to unified view

tests/data/results/xiap/mols_atom_dict.csv Diff Switch to unified view

tests/data/results/xiap/nnscore_descs_ob.csv Diff Switch to unified view

tests/data/results/xiap/nnscore_descs_rdk.csv Diff Switch to unified view

tests/data/results/xiap/prot_atom_dict.csv Diff Switch to unified view

tests/data/results/xiap/rfscore_v1_descs.csv Diff Switch to unified view

tests/data/results/xiap/rfscore_v2_descs.csv Diff Switch to unified view

tests/data/results/xiap/rfscore_v3_descs.csv Diff Switch to unified view

tests/test_datasets.py Diff Switch to unified view

tests/test_descriptors.py Diff Switch to unified view

tests/test_fingerprints.py Diff Switch to unified view

tests/test_interactions.py Diff Switch to unified view

tests/test_metrics.py Diff Switch to unified view

tests/test_models.py Diff Switch to unified view

tests/test_pandas.py Diff Switch to unified view

tests/test_rdkitfixer.py Diff Switch to unified view

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