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.
MX currently supports:
- 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)
Contributors:
Richard L. Apodaca http://depth-first.com
Duan Lian http://chemhack.com
Fredrik Wallner http://www.wallner.nu/fredrik
History:
MX was factored out of ChemWriter, the 2D chemical structure editor developed
by Metamolecular, LLC.
