The phrase "a smiles" is not correct in written English.
It is incorrect because "smiles" is a plural noun and should not be preceded by the singular article "a."
Example: "She has a smile that can brighten anyone's day."
Alternatives: "a smile" or "smiles" (depending on context).
sequence of tokens constituting a SMILES.
#S is a molecule with a SMILES descriptor.
Open Babel reads compounds from a SMILES file.
Like a SMILES notation, an InChI string is derived from a molecular structure representations.
Users can also insert a SMILES [65, 66] string for a molecule.
A SMILES file usually contains the SMILES string and name for a compound.
The user can manually sketch a structure or provide a SMILES or SD file as input.
Fig. 1 Using comments and white space to correlate a SMILES string with a 3D structure.
The parser simply reads a SMILES string and returns a Molecule.
Interestingly, in the context of 3D structure matching in Jmol, given a single target 3D structure and a SMILES string, a pair of 3D structures, or a SMILES string and a 3D structure, there is no particular need for canonicalization.
The active morph can also be copied onto a clipboard as a SMILES string or as a summary formula.
