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Essential Cheminformatics

branch: master
README
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).
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