a python wrapper to interact with the semiempirical quantum chemistry program MOPAC

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  • License: GNU General Public License v3 (GPLv3) (GNU GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc...)
  • Author: Acetylsalicylsaeure
  • Tags MOPAC, wrapper, PM3, PM6, PM7, AM1, semiempirical, quantum
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Project description

VERY MUCH WORK IN PROGRESS

Dependencies

  • MOPAC in $PATH (some search is done for slightly different names, but older versions might not parse)
  • rdkit

Usage

coming soon tm

Tests

done for Ubuntu 24 LTS and Fedora 40,

Python 3.9-12

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Avatar for Acetylsalicylsaeure from gravatar.com Acetylsalicylsaeure

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  • License: GNU General Public License v3 (GPLv3) (GNU GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc...)
  • Author: Acetylsalicylsaeure
  • Tags MOPAC, wrapper, PM3, PM6, PM7, AM1, semiempirical, quantum
Classifiers

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0.3

0.2

This version

0.1

0.0.0

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