All my code writtern and used in my PhD project. It can build, edit and analyse molecules. It can build input files for ORCA, Gaussian, openbabel and xTB as well as read the output files.
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All my code writtern and used in my PhD project. It can build, edit and analyse molecules. It can build input files for ORCA, Gaussian, openbabel and xTB as well as read the output files.
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