Skip to content

Latest commit

 

History

History
34 lines (26 loc) · 1.54 KB

sketcher.md

File metadata and controls

34 lines (26 loc) · 1.54 KB

Molecule sketcher

Sketch a molecule using the built-in editor, or retrieve one by entering compound identifier. The following compound identifiers are natively understood since they have a prefix that uniquely identifies source system:

Identifier Example
SMILES CC1=CC(=O)C=CC1=O
InChI InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey VTWDKFNVVLAELH-UHFFFAOYSA-N
CHEMBL CHEMBL358225
MCULE MCULE-9650878933
comptox DTXSID8060290
zinc ZINC000000080829

All of the following sources can be referenced by prefixing source name followed by colon to the identifier, i.e. 'pubchem:11122':

chembl, pdb, drugbank, pubchem_dotf, gtopdb, ibm, kegg_ligand, zinc, nih_ncc, emolecules, atlas, chebi, fdasrs, surechembl, pubchem_tpharma, pubchem, recon, molport, bindingdb, nikkaji, comptox, lipidmaps, carotenoiddb, metabolights, brenda, pharmgkb, hmdb, nmrshiftdb2, lincs, chemicalbook, selleck, mcule, actor, drugcentral, rhea

Sketcher

See also