asap-docking | Correctly save multipose docking results
#1009
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hmacdope
requested changes
Apr 29, 2024
| provenance=self.provenance(), | ||
| probability=( | ||
| posed_ligands[0].tags[ |
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Can't this vary by ligand? Or are they all going to be homogenous?
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(sorry for the delay) what are you referring to by "this"? the poses are ordered by the POSIT score such that the first pose is the one with the best POSIT probability.
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| input_pairs.append(set) | ||
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| # create hashable dict of input pairs | ||
| input_pair_dict = { | ||
| input_pair.unique_name: input_pair for input_pair in input_pairs | ||
| } | ||
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| # split results by input pair | ||
| from collections import defaultdict | ||
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| results_dict = defaultdict(list) | ||
| for input_pair, posed_ligand in zip(input_pairs, posed_ligands): | ||
| results_dict[input_pair.unique_name].append(posed_ligand) | ||
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| # return results split by input pair | ||
| for input_pair_name, posed_ligands in results_dict.items(): | ||
| docking_result = POSITDockingResults( | ||
| input_pair=input_pair, | ||
| posed_ligand=posed_ligand, | ||
| probability=prob, | ||
| input_pair=input_pair_dict[input_pair_name], | ||
| posed_ligand=Ligand.from_single_conformers(posed_ligands), | ||
| provenance=self.provenance(), | ||
| probability=( | ||
| posed_ligands[0].tags[ | ||
| DockingResultCols.DOCKING_CONFIDENCE_POSIT.value | ||
| ] | ||
| if len(posed_ligands) == 1 | ||
| else None | ||
| ), | ||
| pose_id=( | ||
| posed_ligands[0].tags["Pose_ID"] | ||
| if len(posed_ligands) == 1 | ||
| else None | ||
| ), |
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Can we move this more complicated logic into the branch above to avoid performance penalty when not using a MultiStructure input and also to make the non-Multi case clearer?
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I think I've fixed this sufficiently?
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Description
Updates the POSIT docker to use the updates from #692 to handle writing multipose posit results.
Fixes #988
Todos
Notable points that this PR has either accomplished or will accomplish.
Status
Developers certificate of origin