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-SECURITY-TOKEN>') >>> c1 = cs.get_compound(236) # Specify compound by ChemSpider ID >>> c2 = cs.search('benzene') # Search using name, SMILES, InChI, InChIKey, etc.
- 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.
- Retrieve all available spectral information for a specific compound.
- Complete interface to every endpoint of the ChemSpider Web APIs.
- Supports Python versions 2.7 – 3.4.
A step-by-step guide to getting started with ChemSpiPy.
- Getting started