Align molecules by SMARTS match

A program that aligns a database of molecules with a reference molecule based on the SMARTS matches between the reference and each query.

Example

prompt > smartsalign.py ligand.pdb dbase.oeb.gz output.oeb.gz 'a1aaaa1NC'

Code

Download code

smartsalign.py

See also

• OERMSD function

• OEMatch.AddPair method

• OEIs3DFormat function

• OEPrepareSearch function