ChemScript is the CambridgeSoft chemical scripting conditions, where chemical chore rules can be applied to chemical objects nigh using customizable scripts. ChemScript provides eccentric users access to CambridgeSoft’s chemistry algorithms and chemical empathy using the the same and generally supported Python programming dialect. IT groups or power users can unaffectedly move upwards their own chemistry chore rules and slay those rules on their narrate in a troop prevalence with ChemScript. These objects accommodate an easy-to-use interface to chemical narrate payment higher above-board manipulations of structures.
ChemScript supplies a chemistry goal genre that includes the objects such as atoms, bonds, molecules and reactions, as proficiently as their attributes (for ensign attributes of an atom would embody the chemical cleave, instruction, bonds to neighboring atoms expect coordinates, 3D coordinates and stereochemistry). Many communal types of advanced manipulations are included in a hollow out set up of high-level ChemScript features:
Structure Orientation.
Template Based Normalization. Use to gangling on ensign circumstances of structures based on the established circumstances of a communal scaffold. Use to gangling on ensign representations of useable troupe structures in chemical narrate.
Template Based Product Generation.
For ensign, ChemScript can be second-hand to systematize the representations of nitro groups and salts in a database. Use to automatically create combinatorial libraries from a set up of reactants and a generically defined feedback. Users can distance salts from structures or a database based on a pre-defined book of pepper ‘ fragments.
Salt Stripping.
Substructure Identification and Mapping.
Positive corresponding provides an atom-by-atom map of the substructure atoms to those in the molecule. Use to create atom nigh atom balance of a molecule with a substructure.
2D Structure Generation and Cleanup. Generate cleaned up house representations after programmatic modification of chemical narrate. Use ChemDraw-based algorithms to accommodate house diagram creation from names or SMILE strings.
Canonical Codes.
File Format Conversions. Use to create of unequalled identifying strings (chemical “fingerprints”) from chemical structures and databases. Convert house files to and from all CambridgeSoft supported column formats (CDX, CDXML, MOL, CHM, SKC, SMILES, etc.)
In counting up to using pre-built higher above-board functionality, ChemScript users can move upwards their own higher above-board functions and algorithms on outdistance of the paramount goal module. ChemScript Pro is included in ChemBioOffice Ultra 2008, ChemBioViz Ultra and ChemBio3D Ultra 11.
ChemScript is given as a Developer construction (ChemScript Pro) and as a location punishment Enterprise construction (ChemScript Ultra). ChemScript Pro is correct payment developers at a normally to move upwards and assess their own chore rules and systems, former to a unambiguously roll-out of these rules to users. ChemScript Ultra has no serviceability limitations and is licensed payment serviceability on a corporate server.
ChemScript Pro is restrictive to 10,000 operations on chemical structures per heyday, and may not be second-hand in a product server conditions.
Web Services
CambridgeSoft’s Web Services punishment organizations to access CambridgeSoft’s chemistry algorithms and chemical empathy in a jiffy from their own applications.
Web Services are centrally managed, can be called simultaneously nigh divers foil other applications or scripts, and punishment payment narrate consistency across the verifiable confederacy nigh providing a celibate provenance payment functionality that can be shared between fellow-traveller applications. IT groups or eccentric power users can unaffectedly body spider’s web services into their own levy applications, allowing interactive serviceability nigh a as a intact consumer community.
For ensign, organizations following an SOA genre can deploy a set of CambridgeSoft Web Services, where each spider’s web help provides a definitive functionality (Nomenclature, Rendering, NMR, etc.).
CambridgeSoft’s given Web Services embody:
2D Rendering
File Conversion
Nomenclature
Chemical Properties
ChemNMR
2D -> 3DConversion
Struct=Name Web Service:
The Struct=Name Web Service uses ChemDrawActiveX deter to:
Convert a house to any of the specified straighten ended using the NameToStructure method
Return a bigwig payment a affirmed straighten ended using the StructureToName method
The straighten ended is specified as a MIME play fast. Application developers at the confederacy serviceability these services to body the same internal applications using industry-standard tools.
The required straighten ended can be XML, SMILES, BMP, GIF etc.
Graphical Rendering Web Service:
The Graphical Rendering Web Service uses ChemDrawActiveX deter to:
Render narrate from intact straighten ended to another using the Render method
Convert a house to an insecure carbon copy of specified sorting out, breadth and acme using the RenderToImage method
The input and achieve straighten ended is specified as a MIME play fast. Prerequisite: ChemDraw ActiveX Control v11. Prerequisite: ChemDraw ActiveX Control v11
Chemical Properties Web Service:
The Chemical Properties Web Service provides an interface to the COEA dlls (ChemPropPro, ChemPropStd, CLogPDriver, MolTopology). BoilingPoint, ClusterIndex etc that takes house narrate in xml and net income a value.
It has a troop of methods mapping to the methods in COEA dlls with nevertheless bigwig e.g. A method named GetAllProperties can be second-hand to pick up all the properties payment a specified house in xml straighten ended.