Reference

Download, open, and query ChEMBL through SQLite.

Functions

chemfp_load_fps([version, prefix])	Download and open the ChEMBL fingerprints via chemfp.load_fingerprints().
connect([version, prefix])	Ensure and connect to the database.
cursor([version, prefix])	Ensure, connect, and get a cursor from the database to the database.
download_chemreps()	Ensure the latest ChEMBL chemical representations file is downloaded.
download_extract_sqlite()	Ensure the latest ChEMBL SQLite dump is downloaded and extracted.
download_fps()	Ensure the latest ChEMBL fingerprints file is downloaded.
download_monomer_library()	Ensure the latest ChEMBL monomer library is downloaded.
download_readme()	Ensure the latest ChEMBL README.
download_sdf()	Ensure the latest ChEMBL SDF dump is downloaded.
download_sqlite()	Ensure the latest ChEMBL SQLite dump is downloaded.
download_uniprot_mapping()	Ensure the latest ChEMBL-UniProt target mapping TSV file.
get_chemreps_df([version, prefix])	Download and parse the latest ChEMBL chemical representations file.
get_date([version, prefix])	Get the date of a given version.
get_monomer_library_root([version, prefix])	Ensure the latest ChEMBL monomer library is downloaded and parse its root with xml.
get_substructure_library([version, ...])	Get the ChEMBL substructure library.
get_uniprot_mapping_df([version, prefix])	Download and parse the latest ChEMBL-UniProt target mapping TSV file.
iterate_fps([version, prefix, identifier_format])	Download and open the ChEMBL fingerprints via RDKit/Numpy.
iterate_smiles([version, prefix])	Iterate over SMILES via RDKit.
latest()	Get the latest version of ChEMBL as a string.
query(sql[, version, prefix])	Ensure the data is available, run the query, then put the results in a dataframe.
query_scalar(sql[, version, prefix])	Ensure the data is available, run the query, then extract the result.
summarize([version, prefix])	Get a summary for a given version of ChEMBL.
supplier([version, prefix])	Get a rdkit.Chem.ForwardSDMolSupplier for the given version of ChEMBL.
versions()	Get all versions of ChEMBL.

Classes

VersionPathPair(version, path)

A pair of a version and path.

Class Inheritance Diagram

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