The definition of the QM-region (a list of atom indices) is important when modelling proteins by QM/MM as the QM/MM boundary will be defined accordingly. ASH will not allow any type of boundary to be ...

lefshift train data/train.csv --model models/model --id-column 'Catalog ID' --shift-column 'Shift 1 (ppm)' --verbose Explanations for all commandline arguments can be found in top-level our tool level ...