MOSES - Extensive chemoinformatics platform

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.

Due to the modular and flexible design and architecture of MOSES, individual functionalities can be employed as stand-alone applications and integrated in existing in-house IT environments and workflows.

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