Molecule

The molecule module contains data at the level of molecule. The of descriptors in this module are obtained from molecular descriptor module of RdKit and Mordred. The descriptors are also evaluated for all the fragments. The fragmentation of the molecule is performed using OCELOT API. The geobackbone fragments and its sidechains is based on Bemis-Murcko fragmentation scheme, while the chromophore fragmentation considers the largest group of atoms with pi-conjugation. The descriptors in this module are classified into-

Geometry contains descriptors which are involved in describing the geometry of the structure. Example – number of atoms, volume, asphericity.