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CambridgeSoft Software - Databases - ChemScript


ChemScript is the CambridgeSoft chemical scripting environment, where chemical business rules can be applied to chemical objects by using customizable scripts. ChemScript provides individual users access to CambridgeSoft's chemistry algorithms and chemical intelligence using the powerful and widely supported Python programming language. IT groups or power users can easily create their own chemistry business rules and execute those rules on their data in a batch mode with ChemScript.

ChemScript supplies a chemistry object model that includes the objects such as atoms, bonds, molecules and reactions, as well as their attributes (for example attributes of an atom would include the chemical element, charge, bonds to neighboring atoms drawing coordinates, 3D coordinates and stereochemistry). These objects provide an easy-to-use interface to chemical data for higher level manipulations of structures. Many common types of advanced manipulations are included in a core set of high-level ChemScript features:

  • Structure Orientation. Use to enforce standard orientation of structures based on the established orientation of a common scaffold.

  • Template Based Normalization. Use to enforce standard representations of functional group structures in chemical data. For example, ChemScript can be used to standardize the representations of nitro groups and salts in a database.

  • Template Based Product Generation. Use to automatically generate combinatorial libraries from a set of reactants and a generically defined reaction.

  • Salt Stripping. Users can remove salts from structures or a database based on a pre-defined list of salt fragments.

  • Substructure Identification and Mapping. Use to generate atom by atom comparison of a molecule with a substructure. Positive matching provides an atom-by-atom map of the substructure atoms to those in the molecule.

  • 2D Structure Generation and Cleanup. Use ChemDraw-based algorithms to provide structure diagram generation from names or SMILE strings. Generate cleaned up structure representations after programmatic modification of chemical data.

  • Canonical Codes. Use to generate of unique identifying strings (chemical “fingerprints”) from chemical structures and databases.

  • File Format Conversions. Convert structure files to and from all CambridgeSoft supported file formats (CDX, CDXML, MOL, CHM, SKC, SMILES, etc.)

In addition to using pre-built higher level functionality, ChemScript users can create their own higher level functions and algorithms on top of the basic object module.

ChemScript is available as a Developer version (ChemScript Pro) and as a site license Enterprise version (ChemScript Ultra). ChemScript Pro is included in ChemBioOffice Ultra, ChemBioViz Ultra and ChemBio3D Ultra. ChemScript Pro is suitable for developers at a company to create and test their own business rules and systems, prior to a full roll-out of these rules to users. ChemScript Pro is limited to 10,000 operations on chemical structures per day, and may not be used in a production server environment. ChemScript Ultra has no usage limitations and is licensed for use on a corporate server.


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