+Chemistry Boding in Python

Quantum chemistry calculations with python: S1 - Molecular input for DFT calculations with RDkit.

Files are available on Github at https://github.com/vinayak2019/python_quantum_chemistry_introductory The recording from the workshop series Quantum chemistry with python. Session 1: Molecular input for DFT calculations with RDkit. The workshop demonstrates how to generate 3D structures for DFT calculations with SMILES representation of a ...

9.9K views7 Aug 2022

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