Depth-First

MX-1.0 Beta 1

By Richard L. Apodaca

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.