Frac sp3 C (RDKit)

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.