Repositories list

• hpce_utils

  Public
  Python

  •

  MIT License

  •0•1•0•0•Updated Oct 15, 2024Oct 15, 2024

• ppqm

  Public
  Enable cheminformatics and quantum chemistry

  Python

  •

  MIT License

  •18•72•2•0•Updated Jan 11, 2024Jan 11, 2024

• dataset-proton-affinity

  Public
  Dataset for proton affinity of small molecules. Based on http://gdb.unibe.ch/downloads/

  Python

  •

  MIT License

  •1•1•0•0•Updated May 17, 2020May 17, 2020

• fitting

  Public
  This repository contains datasets and helper scripts for reparametrization of SQM methods.

  Shell

  •

  Creative Commons Zero v1.0 Universal

  •1•3•0•0•Updated Apr 25, 2020Apr 25, 2020

• nddo-master-input

  Public
  Python

  •0•0•0•0•Updated Jun 11, 2017Jun 11, 2017

• dataset-qm9

  Public
  0•3•0•0•Updated Jun 10, 2017Jun 10, 2017

• ppqm_fortran

  Public
  Fortran

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  GNU General Public License v2.0

  •0•2•0•0•Updated Apr 11, 2017Apr 11, 2017

• ppqm.github.io

  Public
  HTML

  •0•0•0•0•Updated Aug 17, 2016Aug 17, 2016