Molecule Tutorials - Herong's Tutorial Examples - v1.26, by Herong Yang
ChEMBL Data Resource - molecule
Provides a tutorial example on what are ChEMBL 'molecule' data resources and how to access them with REST API.
"molecule" is a primary data resource type provided by ChEMBL API. It represents a single molecule structure.
2. Get a list of all molecules.
herong$ curl https://www.ebi.ac.uk/chembl/api/data/molecule <response> <molecules> <molecule> <molecule_chembl_id>CHEMBL6329</molecule_chembl_id> <molecule_properties> <alogp>2.11</alogp> <aromatic_rings>3</aromatic_rings> <full_molformula>C17H12ClN3O3</full_molformula> <full_mwt>341.75</full_mwt> </molecule_properties> ... </molecule> <molecule> ... </molecule> ... </molecules> <page_meta> <limit>20</limit> <next>/chembl/api/data/molecule?limit=20&offset=20</next> <offset/> <previous/> <total_count>2086898</total_count> </page_meta> </response>
2. Get the molecule of a given id.
herong$ curl https://www.ebi.ac.uk/chembl/api/data/molecule/CHEMBL6329 <molecule> <molecule_chembl_id>CHEMBL6329</molecule_chembl_id> <molecule_properties> <alogp>2.11</alogp> <aromatic_rings>3</aromatic_rings> <full_molformula>C17H12ClN3O3</full_molformula> <full_mwt>341.75</full_mwt> </molecule_properties> <molecule_structures> <canonical_smiles>Cc1cc(-n2ncc(=O)[nH]...</canonical_smiles> <molfile> ... </molfile> </molecule_structures> ... </molecule>
Foreign keys to other resources: None.
Table of Contents
Molecule Names and Identifications
Nucleobase, Nucleoside, Nucleotide, DNA and RNA
►ChEMBL Database - European Molecular Biology Laboratory
Call ChEMBL Data Web Service Directly
►ChEMBL Data Resource - molecule
ChEMBL Data Resource - activity
ChEMBL Data Resource - document
ChEMBL Data Resource - chembl_id_lookup
chembl_webresource_client - Python Client
chembl_webresource_client - Usage Examples
chembl_webresource_client - RetryError Exception
PubChem Database - National Library of Medicine
INSDC (International Nucleotide Sequence Database Collaboration)
HGNC (HUGO Gene Nomenclature Committee)