…tLength called. closes #16
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|lib||File cleanup. Started contributors list in README. Closes #9|
|resources||testenv target builds test environment for quick testing a bug submis…|
|src/com/metamolecular/mx||pathfingerprinter now creates correct fingerprint after setFingerprin…|
|LICENSE||fix copyright date|
|README||added bigmol mapper tests|
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).