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Commit 5228a164 authored by Xavier Robin's avatar Xavier Robin
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Reduce max_symmetries for LDDT-PLI

Based on a CAMEO target (8TRK) with KFM ligand (82944 symmetries) which
takes about 15 minutes per ligand pair. Limiting to 10000 (1E4) should
limit to more reasonable 2 minutes / ligand pair..
parent e081495b
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......@@ -98,7 +98,7 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
def __init__(self, model, target, model_ligands=None, target_ligands=None,
resnum_alignments=False, rename_ligand_chain=False,
substructure_match=False, coverage_delta=0.2,
max_symmetries=1e5, lddt_pli_radius=6.0,
max_symmetries=1e4, lddt_pli_radius=6.0,
add_mdl_contacts=True,
lddt_pli_thresholds = [0.5, 1.0, 2.0, 4.0],
lddt_pli_binding_site_radius=None):
......
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