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 ...

Do data resources managed by EMBL-EBI and our collaborators make a difference to your work? If so, please take 10 minutes to fill in our survey, and help us make the case for why sustaining open data ...

Historically, quantum mechanics and computational chemistry has been unable to overcome the orthogonal requirements of speed and accuracy. If you want an accurate calculation, be ready to pay the ...