Generates molecular coordinates from chemical name using Babel and Cactus
License: MIT License
Molget is a bash script to get 3D coordinates from chemical names using OpenBabel and Cactus.
After you have cloned the repository you have to make molget executable by performing the following
chmod +x molget
You can now use molget like this
./molget methane
to generate 3D coordinates of methane.
Multiple chemical names can be retrieved simultaneously as such:
./molget water thf dmso dmf
There is also a help message that will should you all the options:
./molget -h
Right now molget fails in silence in case obabel -i ... 2> /dev/null fails, due to the error redirection.
Can this be considered a "bug"?
What is the license? Can I use this for my projects?
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