The first beta version of MX 1.0 has been released. MX is a lightweight cheminformatics toolkit written in Java that emphasizes efficiency, modularity, and readability. Incorporating many changes, this release introduces support for query atoms and Superatoms.
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
A beta period of about 1-2 weeks is anticipated before release of version 1.0. If you find a bug, a report would be greatly appreciated.