Extract molecule scaffolds

This example is a program that removes all atoms that are neither ring atoms nor atoms in linkers between rings. By default, double bonded atoms exo to a ring are included as ring atoms. This can be changed by using the flag -exo.

Example

prompt> extractscaffold dbase.oeb.gz
prompt> extractscaffold -exo false -i dbase.oeb.gz -o output.oeb.gz

Code

Download code

extractscaffold.cpp

See also

• OESubsetMol function

• OEAtomIsInRing functor

• OEIsNonRingAtomDoubleBondedToRing functor