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).