AlexandriaChemistry / AlexandriaChemistry/ACT
Python script to generate torsion definition files
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- C++
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Beschreibung
A python script should be made that reads a molecule from an SDF file using RDKit, then extracts the non-redundant torsion angles and writes their atom numbers to a file as described in issue #1303. With non-redundant it is meant that if the final group is a terminal group, such as a X-CH3 or X-NH2, only one torsion needs to be defined around the X-C, respectively X-N bond.
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