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qmrun

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qmrun

Orca6 input file generator from SDF files

0.1.5
pipPyPI
Maintainers
1

qmrun

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

Requirements

python3 rdkit

Installation

pip install qmrun

Running qmrun

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

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