MOSES - Extensive chemoinformatics platform

Overview [hide]
  1. Features & Functionality
  2. Additional Info

Molecular Networks has developed an extensive chemoinformatics platform offering a broad range of methods for the handling and processing of chemical structures and reactions and their structural and physicochemical features.

This platform, MOSES, is an innovative C++ class library and builds on a novel chemical structure representation which overcomes some of the limitations of a connection table representation. MOSES offers a state-of-the-art programming interface to easily develop own software tools and can communicate with other chemical information systems through standard interfaces for software applications and exchange of chemical information.

Features & Functionality

Features Description
main features
  • new structure and and reaction representation
  • applicable to large datasets
  • C++ class library with modular design
  • easy extendable
  • multi-platform (Linux/NT/Unix)
  • Python interface
  • Qt interface
component "chemical objects"
  • chemical structures representation by Atoms, Sigma-Systems and Pi-Systems
  • RAMSES: Representation Architecture for Molecular Structures by Electron Systems
component "property calculation"
  • intelligent handling of physico-chemical properties with respect to the properties source (read in or calculated)
  • many different modules for the calculation of properties available, e.g. partial charges, polarizabilities, 2D/3D coordinates, etc.
  • easy extension by new Calculators
component "storage"
  • input and output of chemical data (structures, reactions and properties)
  • currently supported file formats for reading and writing: MOL/SDF (MDL), RXN/RDF (MOL), SMILES, CTX
  • database interface
  • easy extension by new Stores

Additional Info

Downloadable PDFs