View Put SMILES Parameter Block
Put SMILES Parameter Block
- Molecule_Spec
- identifier
- The Molecule_Spec parameter identifies a molecule. Each
molecule object within InsightII has a name. The name is
assigned when the molecule is read in with Get Molecule or i
when a Sketch object is converted to a 3D molecule.
- SMILES File
- long text
- The SMILES File parameter designates the name of a disk file
to write the generated SMILES string. Any valid unix file
name can be used. Note, that if the name of a preexisting
file is specified, this command will offer the option of a)
appending the new SMILES string to that file or b) replacing
that file with a new one containing only the new SMILES string.