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schwede
openstructure
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e4cd4ebf
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e4cd4ebf
authored
2 years ago
by
Xavier Robin
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refactor: SCHWED-5481 make transform consistent with compare-strctures
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73c22320
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actions/ost-compare-ligand-structures
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e4cd4ebf
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@@ -350,7 +350,10 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
lddt_pli["reference_ligand"] = reference_ligands_map[
lddt_pli.pop("target_ligand")]
lddt_pli["model_ligand"] = model_key
lddt_pli["transform"] = str(lddt_pli["transform"])
transform_data = lddt_pli["transform"].data
lddt_pli["transform"] = [transform_data[i:i + 4]
for i in range(0, len(transform_data),
4)]
out["lddt_pli"][model_key] = lddt_pli
if args.rmsd:
...
...
@@ -361,7 +364,9 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
rmsd["reference_ligand"] = reference_ligands_map[
rmsd.pop("target_ligand")]
rmsd["model_ligand"] = model_key
rmsd["transform"] = str(rmsd["transform"])
transform_data = rmsd["transform"].data
rmsd["transform"] = [transform_data[i:i + 4]
for i in range(0, len(transform_data), 4)]
out["rmsd"][model_key] = rmsd
return out
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