CIRpy is a Python interface for the Chemical Identifier Resolver (CIR) by the CADD Group at the NCI/NIH.
CIR is a web service that will resolve any chemical identifier to another chemical representation. For example, you can pass it a chemical name and and request the corresponding SMILES string:
>>> import cirpy >>> cirpy.resolve('Aspirin', 'smiles') 'C1=CC=CC(=C1C(O)=O)OC(C)=O'
CIRpy makes interacting with CIR through Python easy. There’s no need to construct url requests and parse XML responses — CIRpy does all this for you.
- Resolve chemical identifiers such as names, CAS registry numbers, SMILES strings and SDF files to any other chemical representation.
- Get calculated properties such as molecular weight and hydrogen bond donor and acceptor counts.
- Download chemical file formats such as SDF, XYZ, CIF and CDXML.
- Get 2D compound depictions as a GIF or PNG images.
- Supports Python versions 2.7 – 3.4.
- Released under the MIT license.
A step-by-step guide to getting started with CIRpy.
- Getting started