MX is a lightweight cheminformatics toolkit written in Java that emphasizes efficiency, modularity, and readability. MX was originally part of ChemWriter, the 2D chemical structure editor developed by Metamolecular.
Features
Fully-supported MX features include:
- Substructure search and atom mapping based on the VF algorithm
- Exhaustive ring perception based on the Hanser algorithm
- Flexible query atom support
- 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 reader and writer
- SD File reader and writer
Partially-support MX features include:
- SMILES reader
- Binary hashed fingerprints
Development
MX is developed on GitHub. To fork:
$ git clone git://github.com/rapodaca/mx.git
License
MX is released under the MIT License.