An example Jupyter Notebook for calculating partial charges using Psi4.
The program is written in Python 3.7 requiring the following Python libraries:
- RDKit
- RESP
- Psi4
- OpenBabel
It takes a sdf file with compounds (incl 3D coordinates) and outputs a mol2 file with RESP derived partial charges. Options for setting method (HF, B3LYP, ...), basis set (3-21G*, 6-31G**) and singlepoint or geometry optimization.
Contact: dr.jonas.bostrom at gmail.com