Write out unique molecules (canonical SMILES)

A program that loads a database of molecules and outputs those that are unique. Uniqueness is defined by whether they have the same canonical isomeric SMILES.

Example

prompt> uniqmol dbase.oeb.gz output.oeb.gz

Code

Download code

uniqmol.cpp

See also

• OECreateIsoSmiString function

• Write out unique molecules (InChI) section