node-pubchem

In this project we make a copy of pubchem and carefully calculate the monoisotopic mass of each of the molecule as well as the molecular formula taking into account charges, parts and isotopes.

We then provide an API that allows to quickly and efficiently search in the database.

Setup

npm run server8080

Provided webservice

/mfs/em

Search MF from monoisotopic mass

/mfs/em?em=300&precision=10

Parameters:

• em: the target monoisotopic mass, mandatory
• precision: mass precision in ppm (default: 100)
• limit: maximal number of results (default: 1000)
• fields: list of fields to retrieve

/molecules/em

Search molecules from monoisotopic mass

If must be the exact value of the EM so that is can only be used from the previous query result

Parameters:

• em: the target monoisotopic mass, mandatory
• limit: maximal number of results (default: 1000)
• fields: list of fields to retrieve

/molecules/em?em=295.0000687128

/molecules/mf

Search molecules from a molecular formula

If must be the exact value of the MF so that is can practically only be used from the previous query result

Parameters:

• mf: the target molecular formula, mandatory
• limit: maximal number of results (default: 1000)
• fields: list of fields to retrieve

/molecules/mf?mf=C10H20

/molecules/smiles

Search molecules from exact smiles

Parameters:

• smiles: smiles of the target molecule
• stereo: keep stereo information (default: false)
• limit: maximal number of results (default: 1000)
• fields: list of fields to retrieve

/molecules/smiles?smiles=c1ccccc1