assign_charges Namespace Reference

Variables
tuple	ifs = oemolistream()
tuple	ofs = oemolostream()
	first = True
tuple	mol = OEGraphMol(m)

Variable Documentation

assign_charges.first = True

Referenced by utility::keys::KeyLookup< K >.add(), ExposedStrandMover.apply(), FitMover.apply(), utility::keys::ClassKeyMap< K, T, C >.assign(), utility::keys::SmallKeyMap< K, T >.assign(), check_in_bond_angle_list(), check_in_bonded_list(), utility::keys::ClassKeyMap< K, T, C >.ClassKeyMap(), utility::graph.depth_first_search_sort(), basic::YamlEmitter.do_indent(), basic::JsonEmitter.do_indent(), numeric::interpolation::spline::BicubicSpline.F(), utility.find_closest(), go_main(), UBQ_GTPase_disulfide_Mover.init_on_new_input(), UBQ_GTPaseMover.init_on_new_input(), UBQ_E2Mover.init_on_new_input(), numeric::statistics.mean(), numeric.normalize(), numeric.principal_components_and_eigenvalues(), run_pep_prep(), basic::resource_manager::JobOptions.show(), utility::keys::SmallKeyMap< K, T >.SmallKeyMap(), numeric::statistics.std_dev_with_provided_mean(), numeric.sum(), and wrap_std_pair().

tuple assign_charges.ifs = oemolistream()

Referenced by main().

tuple assign_charges.mol = OEGraphMol(m)

tuple assign_charges.ofs = oemolostream()