Rdkit is a python/c++ based cheminformatics and machine-learning software environment. features include:

* chemical reaction handling and transforms
* substructure searching with smarts
* canonical smiles
* molecule-molecule alignment
* large number of molecular descriptors, including topological,
compositional, estate, slogp/smr, vsa and feature-map vectors
* fragmentation using recap rules
* 2d coordinate generation and depiction, including constrained depiction
* 3d coordinate generation using geometry embedding
* uff and mmff94 forcefields
* chirality support, including calculation of (r/s) stereochemistry codes
* 2d pharmacophore searching
* fingerprinting, including daylight-like, atom pairs, topological
torsions, morgan alogrithm and maccs keys
* calculation of shape similarity
* multi-molecule maximum common substructure
* machine-learning via clustering and information theory algorithms
* gasteiger-marsili partial charge calculation
file formats rdkit supports include mdl mol, pdb, sdf, tdt, smiles and rdkit binary format.

this package contains the header files.