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Commit 4175597e authored by Xavier Robin's avatar Xavier Robin
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fix: messed up RMSD assignment

parent 5fada6fb
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modules/mol/alg/pymod/ligand_scoring.py
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− 8
View file @ 4175597e
......@@ -987,18 +987,10 @@ class LigandScorer:
trg_idx, mdl_idx][main_key1]
out_details1[mdl_cname][mdl_resnum] = data1[
trg_idx, mdl_idx]
out_main1[mdl_cname][mdl_resnum] = data2[
trg_idx, mdl_idx][main_key2]
out_details1[mdl_cname][mdl_resnum] = data2[
trg_idx, mdl_idx]
# Data2
if mdl_cname not in out_main2:
out_main2[mdl_cname] = {}
out_details2[mdl_cname] = {}
out_main2[mdl_cname][mdl_resnum] = data1[
trg_idx, mdl_idx][main_key1]
out_details2[mdl_cname][mdl_resnum] = data1[
trg_idx, mdl_idx]
out_main2[mdl_cname][mdl_resnum] = data2[
trg_idx, mdl_idx][main_key2]
out_details2[mdl_cname][mdl_resnum] = data2[
......
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