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.py dbase.oeb.gz output.oeb.gz

Code

Download code

uniqinchi.py

See also

• OECreateInChI function

• Write out unique molecules (canonical SMILES) section