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Feat/extend datasetbuilder #27

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ehhartmann
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  • add DatasetBuilder.write_pdb method and create pdb string from QM xyz positions
  • add DatasetBuilder.QM_from_arrays method (tested with peptide radical MD data)

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Ready for merge

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I would refactor this to not make any assumptions on the file structure. One would reduce the methods to only take the files and mol ids as input and then loop over every entry outside of the method

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@LeifSeute LeifSeute LeifSeute approved these changes

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@ehhartmann @LeifSeute