MX - Essential Cheminformatics

Website: http://metamolecular.com/mx Source Repo: http://github.com/metamolecular/mx

MX is a library of essential cheminformatics models and routines. It was created with the goal of providing a clean, well-tested platform for chemistry applications.

Features:

• Substructure search and atom mapping based on the VF algorithm
• Exhaustive ring perception based on the Hanser algorithm
• Flexible query atom support
• Flexible generation of path-based binary fingerprints
• Depth-First traversal
• Implicit hydrogen detection
• Complete system of atomic masses and isotopes based on the IUPAC Technical Report.
• Model objects (Molecule, Atom, Bond, Superatom) based on MDL CTfile specification
• Molfile/SDFile reader and writer

Language:

MX is written in Java and has been used with Scala in addition to Ruby and Python through the JRuby and Jython interpreters.

Dependencies:

• JDK 1.5 or higher
• Ant (to compile and run tests)

License:

MX is distributed under the MIT license. See the LICENSE file for details.

Contributors:

Richard L. Apodaca http://depth-first.com Duan Lian http://chemhack.com Fredrik Wallner http://www.wallner.nu/fredrik John Jaeger http://goeslightly.blogspot.com/ Syed Asad Rahman http://www.ebi.ac.uk/~asad/Asad.html

History:

MX was factored out of ChemWriter, the 2D chemical structure editor developed by Metamolecular, LLC (http://metamolecular.com).