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Fix segfault when ligands fail to parse in batch mode #181

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Fix segfault when ligands fail to parse in batch mode #181

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7433353
Fix segfault when ligands fail to parse in batch mode (#112)
caic99 Apr 10, 2026
4f7ad99
Merge branch 'main' into fix/empty-ligand-segfault-112
caic99 Apr 20, 2026
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9 changes: 9 additions & 0 deletions unidock/src/main/main.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1003,6 +1003,15 @@ bug reporting, license agreements, and more information. \n";
for (int i = 0; i < all_ligands.size(); ++i) {
// printf("i=:%d\n",i);
num_atoms_vector.at(i) = all_ligands[i].second.num_atoms();
if (all_ligands[i].second.ligands.empty()) {
// Ligand failed to parse - mark as invalid to avoid segfault
num_torsions_vector.at(i) = 0;
num_rigids_vector.at(i) = 0;
num_lig_pairs_vector.at(i) = 0;
std::cerr << "WARNING: Skipping ligand " << all_ligands[i].first
<< " (failed to parse)" << std::endl;
continue;
}
num_torsions_vector.at(i)=sum(all_ligands[i].second.ligands.count_torsions());
num_rigids_vector.at(i)=all_ligands[i].second.ligands[0].children.size();
num_lig_pairs_vector.at(i)=all_ligands[i].second.num_internal_pairs();
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