Metadata-Version: 2.4
Name: qmrun
Version: 0.1.5
Summary: Orca6 input file generator from SDF files
Home-page: https://github.com/NMRDev/qmrun
Author: Armando Navarro-Vázquez
Author-email: armando.navarro@ufpe.br
License: MIT
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: rdkit
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<h1 align="center"> qmrun </h1>

qmrun is a small python utility for running Orca6 computations all over the structures in a V2000 SDF file


<h2>Requirements </h2>
python3
rdkit

<h2>Installation  </h2>
pip install qmrun

<h2>Running qmrun </h2>
In windows qmrun must be run inside a powershell console. The orca.exe file should be in the path
In MacOS and Linux the orca executable file should be installed in $HOME/software/orca_6/orca





