CambridgeSoft Software - Databases - Struct>Name
Struct>Name is CambridgeSoft's comprehensive algorithm for converting chemical structures into systematic chemical names. It is designed to generate chemical names which are compliant with International Union of Pure and Applied Chemistry (IUPAC) recommendations and includes support for the Cahn-Ingold-Prelog rules for stereochemistry. Also supported is proper formatting of the chemical names, including capitalization, italicization, superscripts and subscripts.
The Struct>Name batch program can read in:
- Newline delimited lists of SMILES.
- SD files.
It can write results in:
- Newline delimited lists of names.
- SD files.
- XML files.
When writing results into SD files:
The user can specify the name of the field into which the name is written. The default is: “CS Name>Struct Generated Name”.
The user can specify the name of the field into which any error conditions are written if there is a problem generating the name. The default is: “CS Name>Struct Error”.
When writing results into XML files:
Both of the above for SD files apply to XML.
You can specify a “primary key” field by which to identify records if they have been read from an SD file. For example, you could specify the primary key field as “ACX ID#” if there was such a field in your SD file and it would be automatically recognized and correlated with the results. By default, the primary key is an internally-generated, sequential integer.
All of the above functionality is available in command-line and COM-object interfaces. The COM object interface is good for writing web services or coding S2N into a standalone app.