RDKit

A high-level library for performing common RDKit tasks such as SMILE parsing, molecule normalization, etc. Uses the low-level C++ API with bindings from rdkit-sys.

Provides Molecule and Fingerprint along with some benchmarks proving speed. Concepts in this RDKit may not correspond one-to-one with RDKit C++ concepts. For a more accurate correspondence, consider using the rdkit-sys bindings directly.

Prerequisites

On a Mac:

brew install rdkit