v0.2.0
Pre-release
Pre-release
Updates the opencadd.databases.klifs module w.r.t. to changes and updates in the KLIFS database
- Update KLIFS Swagger URL to development version https://dev.klifs.net/swagger_v2/
- Move many globals in
schemamodule that touch KLIFS field names/types to a newfields.Fieldsclass (there was a bit too much redundancy here and the old setup was hard to maintain when new fields come in because we had to touch too many different globals in sync)- Cavet: Rename existing
kinase.hgnc_name>kinase.gene_name - Cavet: Rename existing
kinase.class>kinase.subfamily - Cavet: Change existing signature
Kinases.all_kinase_families(group, species)toKinases.all_kinase_families(groups, species) - Cavet: Change existing signature
Kinases.all_kinases(group, family, species)toKinases.all_kinases(groups, families, species)--- KLIFS allows for multiple inputs now - Update schema for kinases: Add
kinase.klifs_nameandkinase.uniprot - Update schema for bioactivities: Add
kinase.chembl_idandligand.chembl_id - Update schema for structures: Add
ligand.klifs_id
- Cavet: Rename existing
- Rerun
opencadd.databases.klifstutorial notebook! - Rerun notebook that saves all KLIFS IDs locally (after KLIFS fixed the "Some ligand PDB IDs mapped to mulitple ligand KLIFS IDs" problem)
- Escape HTML encoding for all output DataFrames: #67
- Add test that syncs the KLIFS fields (remote) with the opencadd fields (if new fields available in KLIFS, CI will fail)