View SMILES Partition Parameter Block

SMILES Partition Parameter Block

SMILES Source: enumerated choicesi: {Enter String|From File}; The SMILES Source parameter specifies where the input SMILES string will be found. The choices are:; Enter String means that the SMILES string will be read directly from keyboard entry.; From File means that the SMILES string(s) will be read from a specified disk file.
SMILES_String: long text; The SMILES_String parameter is the input for keyboard-entered strings. The SMILES string is a compact representation of atom-types and bond connectivity developed by D. Weininger. See the Theory chapter for more information. This implementation requires that the SMILES string have 79 characters or less.
SMILES File: long text; The SMILES File parameter specifies the file name of an input disk file containing one or more SMILES strings to be retrieved.
Structures: enumerated choices: {All|Specified}; The Structures parameter designates which molecules are to be retrieved from the SMILES File for the command. The options are:; All retrieves every molecule from the SMILES File.; Specified retrieves only molecules that have names matching the Specification parameter from the SMILES File.
Specification: short text; The Specification parameter designates the name or names of molecules to be retrieved from the SMILES File. Standard InsightII wildcards can be used in the specification; e.g., *cyclo*, benz*, etc.
SMILES Object: long text; The SMILES Object parameter specifies the name of the 2D SMILES object to be created from the SMILES string. Every InsightII object must have a unique designation. If KeepSMILES is on, the SMILES Object will be retained after completion of the partition calculation.
KeepSMILES: on/off; The KeepSMILES parameter designates the disposition of the SMILES 2D objects at the completion of the partition calculation. If KeepSMILES is On, the objects will be retained for possible modification with Sketcher. If KeepSMILES is Off, the 2D representation of the molecules will only briefly appear in the graphics window.