RDKit Q4 2012.03.1

RDKit Q4 - Cheminformatics and Machine Learning software.

Cheminformatics and Machine Learning software.

RDKit is a software suite for cheminformatics, computational chemistry, and predictive modeling.

Now you can make use of this handy instrument that has been written using the Python programming language in order to improve your development process.

RDKit" features :

General Molecular Functionality:
- Input/Output: SMILES, MDL Mol, SDF, TDT, RDKit binary format

"Cheminformatics":
- Substructure searching with SMARTS
- Canonical SMILES
- Chirality support
- Easy serialization (molecule < - > text for efficient storage on disk or in databases)

- 2D depiction (including constrained depiction and 2D depiction of 3D structures)
- 2D -> 3D conversion via distance geometry
- UFF implementation for cleaning up geometries
- Fingerprinting (Daylight-like, atom pairs, topological torsions, Morgan/circular, “MACCS keys”, etc.)
- Similarity/diversity picking
- Hierarchical Subgraph/Fragment analysis
- Gasteiger-Marsili charges
- Shape-based similarity
- Molecule-molecule alignment
- Molecular transformations (using SMARTS)
- Chemical reactions
- Hierarchical RECAP analysis
- BRICS implementation for fragmenting and reassembling molecules
- Shape-based molecular alignment (subshape algorithm)


Requirements:

- Python 2.6

RDKit Q4 2012.03.1 is licensed as Freeware for the Windows operating system / platform. RDKit Q4 is provided as a free download for all software users (Freeware).