ChemSpiPy

ChemSpiPy provides a way to interact with ChemSpider in Python. It allows chemical searches, chemical file downloads, depiction and retrieval of chemical properties. Here’s a quick peek:

>>> from chemspipy import ChemSpider
>>> cs = ChemSpider('<YOUR-API-KEY>')
>>> c1 = cs.get_compound(236)  # Specify compound by ChemSpider ID
>>> c2 = cs.search('benzene')  # Search using name, SMILES, InChI, InChIKey, etc.

Features

  • Search compounds by synonym, SMILES, InChI, InChIKey, formula and mass.
  • Get identifiers and calculated properties for any compound record in ChemSpider.
  • Download compound records as a MOL file with 2D or 3D coordinates.
  • Get a 2D compound depiction as a PNG image.
  • Complete interface to every endpoint of the ChemSpider Web APIs.
  • Supports Python versions 2.7 and 3.5+.

API Documentation

Comprehensive API documentation with information on every function, class and method.