The SMILES Database contains only SMILES strings and no other data. It can be queried using GET endpoints.
/api/smiles/full
Gets the full list of SMILES strings as a JSON list.
/api/smiles/random/n_
Returns n_ random SMILES strings.
/api/smiles/short/n_
Returns n_ shortest SMILES strings.
/api/smiles/long/n_
Returns n_ longest SMILES strings.
The database contains SMILES strings and auxillary data. It can be queried using GET endpoints.
/api/full
Gets the full list of molecules as a JSON list of JSON objects.
Each JSON will have some (but not necessarily all) of the following:
SMILES |
SMILES string |
formula |
Molecular formula |
weight |
Molecular weight |
num_atoms |
Number of atoms |
num_bonds |
Number of bonds |
LogP |
Wildman-Crippen LogP value |
TPSA |
TPSA value |
rotatable_bonds |
Number of rotatable bonds |
hbond_donors |
Number of H-bond donors |
hbond_acceptors |
Number of H-bond acceptors |
/api/random/n_
Returns n_ random molecule JSON objects.
/api/short/n_
Returns n_ shortest molecule JSON objects.
/api/long/n_
Returns n_ longest molecule JSON objects.
This is a community post that we wrote about using SmilesDB in WolframLanguage.
The Explore page actually calls the API. You can see its code on Github.
The SmilesDB database is licensed under a Creative Commons Attribution-Share Alike 3.0 Unported License in accordance with the license of ChemBL. This allows use, redistribution, and adaption of SmilesDB as long as appropriate attribution is given and any adaptations are redistributed under the same license.
There is not yet an official citation for SmilesDB.