ChEMBL Data Resource

Molecule Tutorials - Herong's Tutorial Examples

∟ChEMBL Database - European Molecular Biology Laboratory

∟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>