资 源 简 介
MX - Essential Cheminformatics
This site is no longer maintained. For the most up-to-date documentation and news on MX, visit http://metamolecular.com/mx .
Summary
MX is a suite of lightweight, general-purpose cheminformatics tools for building chemistry applications.
Fully-implemented features include:
Substructure Search/Mapping
Depth-first Traversal
Molfile Reader/Writer
Structure Data File (SD File) Reader/Writer
Implicit Hydrogen Detection
Complete System of Atomic Masses and Isotopes Linked to the Primary Literature
Exhaustive Ring Perception
Partially-implemented features include:
SMILES Parser
Features currently in-progress include:
Binary Fingerprint Generation
Example
```
import com.metamolecular.mx.calc.MassCalculator;
import com.metamolecular.mx.io.daylight.SMI
