Chromophore

The molecule module contains data at the level of chromophore. 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 chromophore fragmentation considers the largest group of atoms with pi-conjugation. The descriptors in this module are classified into-

Groundstate contains descriptors which describle the optical ground-state of the chromophore. Example – ionization energy, HOMO-LUMO gap.

Excitedstate contains descriptors for optically excited states. Example singlet-triplet energy gap