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* feat: add data/check_pandas.py * add data/check_smiles_split.py * update kg meta.yaml files * add data/natural * add dataset scripts * update data/text_sampling/ * update meta and transform * additional fixes * apply pre-commit hook * sort exclude_from_standard_tabular_text_templates * more fixes (#517) * fix: use SMILES__description instead of SMILES__names__noun for mol. repr. sampling * fix: mol_repr_transl/transform.py w/o SMILES with H and with split col only * fix: exclude uniprot binding .. * fix: missing ! and wrong variable name in template * fix: missing ! in templates * fix: and rheadb and sort exclude_from_standard_tabular_text_templates * fix: RedDB templates and fully export to meta.yaml * fix: aminoacids templates var name * fix: polymer_data templates var name * fix: var dtypes * fix: name and id * fix: add rdkit_features to /exclude_from_standard_tabular_text_templates * fix: # missing in template var * fix: # missing in template var 2 * fix: fix dialogue template in compound_protein_compound_* * fix: QC templates 1 * update reddb * update zhu * add description of representation * orexin1_receptor_butkiewicz * smiles__description * molecule with SMILES * fix: QC templates 2 * fix: QC templates 3 * fix: QC templates 3 * fix: QC templates * fix: QC templates * fix: QC templates * fix: QC templates * add organism * make explicit * add representation name * add representation name * update standard templates * add representation name * add representation names * representation name use * smiles usage * must to * add representation name * Update data/kg/compound_protein_protein/meta.yaml Co-authored-by: Michael Pieler <[email protected]> * Update data/tabular/freesolv/meta.yaml Co-authored-by: Michael Pieler <[email protected]> * Update data/tabular/freesolv/transform.py Co-authored-by: Michael Pieler <[email protected]> * Update data/tabular/freesolv/transform.py Co-authored-by: Michael Pieler <[email protected]> * Update data/tabular/sr_p53_tox21/meta.yaml Co-authored-by: Michael Pieler <[email protected]> * Update data/kg/compound_protein_protein/meta.yaml * Update data/kg/compound_protein_protein/meta.yaml * Update data/kg/compound_protein_protein/meta.yaml * Update data/tabular/freesolv/meta.yaml * Update data/tabular/sr_p53_tox21/meta.yaml * Update data/kg/compound_protein_compound_1/meta.yaml * Update data/kg/compound_protein_compound_1/meta.yaml * Update data/kg/compound_protein_compound_1/meta.yaml * Update data/kg/compound_protein_compound_1/meta.yaml * Update data/kg/compound_protein_compound_1/meta.yaml * Update data/kg/compound_protein_compound_3/meta.yaml * Update data/kg/compound_protein_compound_3/meta.yaml * Update data/kg/compound_protein_compound_3/meta.yaml * Update data/kg/compound_protein_compound_3/meta.yaml * Update data/kg/compound_protein_compound_3/meta.yaml * Update data/kg/compound_protein_go_term_1/meta.yaml * Update data/kg/compound_protein_go_term_1/meta.yaml * Update data/kg/compound_protein_go_term_2/meta.yaml * Update data/kg/compound_protein_go_term_2/meta.yaml * Update data/kg/compound_protein_go_term_3/meta.yaml * Update data/kg/compound_protein_go_term_3/meta.yaml * Update data/kg/compound_protein_go_term_4/meta.yaml * Update data/kg/compound_protein_go_term_4/meta.yaml * Update data/kg/compound_protein_pathway_disease_2/meta.yaml * Update data/kg/drug_protein_hpo_disease/meta.yaml * Update data/tabular/chemcaption_rdkit/meta.yaml * Update data/tabular/mona/meta.yaml * Update data/tabular/mona/transform.py --------- Co-authored-by: Michael Pieler <[email protected]> Co-authored-by: Kevin Maik Jablonka <[email protected]> Co-authored-by: Michael Pieler <[email protected]> * additional fixes * Update data/check_pandas.py Co-authored-by: Kevin M Jablonka <[email protected]> * Update data/check_pandas.py Co-authored-by: Kevin M Jablonka <[email protected]> * Update data/check_smiles_split.py Co-authored-by: Kevin M Jablonka <[email protected]> * Update data/natural/preprocess_europepmc.py Co-authored-by: Kevin M Jablonka <[email protected]> * Update data/natural/preprocess_msds.py Co-authored-by: Kevin M Jablonka <[email protected]> * Update data/natural/preprocess_nougat.py Co-authored-by: Kevin M Jablonka <[email protected]> * Update data/postprocess_split.py Co-authored-by: Kevin M Jablonka <[email protected]> * additional fixes 2 * additional fixes 3 * additional fixes 4 * additional fixes 5 * additional fixes 6 * additional fixes 7 * additional fixes 8 * remove linebreak * remove linebreak * Delete data/tabular/bicerano_dataset/meta.yaml those changes are incorrect, the CTE and density are not there for all polymers * feat: update yamls * Update data/text_sampling/preprocess_kg.py * Update data/text_sampling/preprocess_kg.py * Update data/text_sampling/preprocess_kg.py --------- Co-authored-by: Kevin M Jablonka <[email protected]> Co-authored-by: Kevin Maik Jablonka <[email protected]>
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