CATEGORY
Molecular Properties
SOURCE
RDKit
DESCRIPTION
Calculate the fraction of sp3 hybridised carbon atoms for structures using RDKit
INPUTS
A Dataset of Molecules
OUTPUTS
A Dataset of Molecules
OPTIONS
ADDITIONAL INFO
The fraction of sp3 hybridised carbon atoms is thought to give a good indicator of the “planarity” of a molecule, with those having low fractions being fairly “planar” (2-dimensional) and so, possibly, less good candidates for drugs.