def exercise_nqh_minimize(): open('modelFH.pdb', 'w').write(pdb_str_1) args = ['modelFH.pdb', 'modelFH_reg.pdb', '.'] nqh_minimize.run(args) v1 = run_validation('modelFH.pdb', ignore_hd=True) v2 = run_validation('modelFH_reg.pdb', ignore_hd=True) assert v1.bonds.n_outliers == 3 assert v2.bonds.n_outliers == 0
from __future__ import absolute_import, division, print_function import sys from mmtbx.validation.molprobity import nqh_minimize if __name__ == "__main__": nqh_minimize.run(sys.argv[1:])
from __future__ import division import sys from mmtbx.validation.molprobity import nqh_minimize if __name__ == "__main__": nqh_minimize.run(sys.argv[1:])