diff --git a/modules/mol/alg/src/filter_clashes.cc b/modules/mol/alg/src/filter_clashes.cc index dc450498e2c2301d70127111ee2796e13f9b15a3..b7a22ba13b0e30852669e132cf77a089d0874428 100644 --- a/modules/mol/alg/src/filter_clashes.cc +++ b/modules/mol/alg/src/filter_clashes.cc @@ -502,6 +502,7 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam } std::cout << "Average Z-Score angle widths: " << std::fixed << std::setprecision(5) << avg_zscore_angles << std::endl; std::cout << "Angles outside of tolerance range: " << bad_angle_count << " out of " << angle_count << std::endl; + filtered.AddAllInclusiveBonds(); return filtered; } @@ -608,6 +609,7 @@ EntityView FilterClashes(const EntityView& ent, const ClashingDistances& min_dis } std::cout << bad_distance_count << " non-bonded short-range distances shorter than tolerance distance" << std::endl; std::cout << "Distances shorter than tolerance are on average shorter by: " << std::fixed << std::setprecision(5) << average_offset << std::endl; + filtered.AddAllInclusiveBonds(); return filtered; }