Orca6 input file generator from SDF files
Project description
qmrun
qmrun is a small python utility for running Orca6 computations all over the structures in a V2000 SDF file
Requirements
python3 rdkitInstallation
pip install qmrunRunning 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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qmrun-0.1.5.tar.gz
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