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
schema
module that touch KLIFS field names/types to a newfields.Fields
class (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_name
andkinase.uniprot
- Update schema for bioactivities: Add
kinase.chembl_id
andligand.chembl_id
- Update schema for structures: Add
ligand.klifs_id
- Cavet: Rename existing
- Rerun
opencadd.databases.klifs
tutorial 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)