Expand description
Database ChEMBL https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/
§How to use
use chiral_db_sources::chembl::SourceChembl;
let filepath = std::path::Path::new("../chiral-db-example-data/ChEMBL/chembl_30_chemreps_100.txt");
let sc = SourceChembl::new(&filepath);
assert_eq!(sc.len(), 100);
let ec = sc.get(&String::from("CHEMBL503634")).unwrap();
assert_eq!(ec.smiles, "COc1c(O)cc(O)c(C(=N)Cc2ccc(O)cc2)c1O");
assert_eq!(ec.inchi, "InChI=1S/C15H15NO5/c1-21-15-12(19)7-11(18)13(14(15)20)10(16)6-8-2-4-9(17)5-3-8/h2-5,7,16-20H,6H2,1H3");
assert_eq!(ec.inchi_key, "OPELSESCRGGKAM-UHFFFAOYSA-N");
let data_all = sc.get_all();
assert_eq!(data_all.keys().count(), 100);
let selected = sc.choices(10);
assert_eq!(selected.len(), 10);