Functions

There are two set of functions that make up the obchord extension. The first set uses openBabel to process structures, create fingerprints, output molfiles, etc. These openBabel functions typically reside in the ob schema. Users are encouraged to read and extend these functions, although that requires an understanding of openBabel.

The other openchord functions resides in the oc schema. The functions in the oc schema use algorithms not related to those in openBabel, although they use openBabel to process smiles or rdmol input. The oc functions use oc tables to compute, for example average molecular weight, topological polar surface area or logP. Other oc functions compute standard similarity metrics, such as Tanimoto or Tversky similarity using fingerprints stored as bit strings. Users are encouraged to read and extend these functions for their own purposes.