MongoChem RPC API

Retreive Chemical JSON Data
MongoChem provides a few different methods for reteiving stuctural infomation about a molecule from a unique identifier (e.g. InChI, InChIKey). Each of the requests below will query the database and return Chemical JSON data containing the molecular information.

Request (with InChI):

Request (with InChIKey):

Response:

Perform Molecular Similarity Queries
MongoChem can search its database and return a set of molecules that are "similar" to a given input molecule. Similarity is calculated using the Tanimoto coefficent of the FP2 fingerprint values for the molecules.

The result of the query is a list of InChIKeys of the similar molecules sorted by their similarity to the input molecule.

Request (with InChIKey):

Response:

Convert Between Molecular Identifiers
MongoChem can convert between various chemical line formats (e.g. InChI, InChIKey, SMILES) and return the results of the conversion.

Furthermore, this can be used as a InChIKey and IUPAC name resolver when the request molecule is contained within the database.

Convert From InChI to SMILES
Request:

Response:

Convert From InChIKey to InChI
Request:

Response: