nickfyson / ChemSpiPy

Python wrapper for the ChemSpider API. Forked from ChemSpiPy by Cameron Neylon.

ChemSpiPy

Python wrapper for the ChemSpider API.

Forked from ChemSpiPy by Cameron Neylon.

Usage

import chemspipy

# Specify compound by ChemSpider ID
c = Compound('236')

# Search using name, SMILES, InChI, InChIKey, etc.
c = chemspipy.find_one('benzene')
c = chemspipy.find('benzene')[0]

Properties of the compound class:

c.imageurl
c.mf
c.smiles
c.inchi
c.inchikey
c.averagemass
c.molecularweight
c.monoisotopicmass
c.nominalmass
c.alogp
c.xlogp
c.commonname
c.image
c.mol