Write out unique molecules (InChI)¶
A program that loads a database of molecules and outputs those that are unique. Uniqueness is defined by whether they have the same standard InChI.
Example¶
prompt> UniqInChI dbase.oeb.gz output.oeb.gz
Code¶
Download code
See also
- OECreateInChI function
- Write out unique molecules (canonical SMILES) section