revert margin to positive, rescore immediately after refining #214
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Using 34267 ligands, here's the number of results for which the ranking of predicted free energies is in ascending order: Also plotting INTRA vs UNBOUND for the top pose, from this PR, with and without flex side chains |
atillack
approved these changes
Jun 15, 2023
src/lib/vina.cpp
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| @@ -1009,8 +1014,7 @@ void Vina::global_search(const int exhaustiveness, const int n_poses, const doub | |||
| // Clean up by putting back the best pose in model | |||
| m_model.set(poses[0].c); | |||
| } else { | |||
| std::cerr << "WARNING: Could not find any conformations completely within the search space.\n"; | |||
| std::cerr << "WARNING: Check that it is large enough for all movable atoms, including those in the flexible side chains.\n"; | |||
| std::cerr << "WARNING: Zero poses in output container after global search. Something went wrong.\n"; | |||
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Minor optimization of the warning needed :-)
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Thanks @atillack ;) |
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