Psikit update/Draw ESP, HOMO LUMO #RDKit #Chemoinformatics #quantumchemistry

I just updated psikit which is package for quantum-chemoinformatics ;) It can be installed from conda / pypi :) I added and updated new function for molecular property rendering. Current version of psikit can draw not only frontier orbital but also ESP and dual descriptor. Dual descriptor is calculated by psi4. What is dual descriptor?Continue reading “Psikit update/Draw ESP, HOMO LUMO #RDKit #Chemoinformatics #quantumchemistry”