this is for holding javascript data
David Koes edited subsection_Toolkits_Table_ref_chemtool__.tex
about 8 years ago
Commit id: 3630afb512fcac3a1d77d1a444d7691ea594421f
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RDKit is a substantial cheminformatics toolkit written in C++ with Python, Java and C\# bindings. Its capabilities include file handling, manipulation of molecular data, chemical reactions, substantial support for fingerprinting, substructure and similarity search, 3D conformer generation, property determination, force field support, shape-based alignment and screening, and integration with PyMOL, KNIME, and PostgreSQL.
RInChI provides tools for creating and manipulating reaction InChIs, a unique string for describing a reaction.
rpubchem is an R package for interfacing with the PubChem database.
rubabel \cite{Smith_2013} is similar to Pybel in that it provides a native Ruby interface to Open Babel.