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A qm descriptor prediction package

Project description

qmdesc

GitHub license Documentation Status PyPI version

A trained multitask constraint message passing neural networks for QM atomic/bond property predictions as described in the paper Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors.

QM descriptors under B3LYP/def2svp level of theory that can be predicted with this model:

  1. Hirshfeld partial charge
  2. Neucleuphilic Fukui indices
  3. Electrophilic Fukui indices
  4. NMR shielding constants
  5. Bond lengths
  6. Bond orders

Documentation: Documentation of qmdesc is available at https://qmdesc.readthedocs.io/en/latest/index.html.

Requirements

  • RDKit

Installation

For all installations, we recommend using conda to get the necessary rdkit dependency:

conda install -c rdkit rdkit
pip install qmdesc

Or from envrioment.yml

conda create --name qmdesc --file environment.yml

Project details


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