diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py index 5555282b593083a3e3bc90282ead1db01bc52d1f..a2fd44555d11563032e9152e0ad61b42245f445a 100644 --- a/modules/mol/alg/pymod/scoring.py +++ b/modules/mol/alg/pymod/scoring.py @@ -888,7 +888,14 @@ class Scorer: mdl_ch2 = flat_mapping[trg_ch2] aln1 = self.mapping.alns[(trg_ch1, mdl_ch1)] aln2 = self.mapping.alns[(trg_ch2, mdl_ch2)] - res = dockq.DockQ(self.model, self.target, mdl_ch1, mdl_ch2, + # we're operating on the model/target from the MappingResult + # as their ATOMSEQ corresponds to the alignments above. + # Residues that do not contain all atoms required for + # ChainMapper (e.g. N, CA, C, CB) are removed which triggers + # a mismatch error in DockQ + model = self.mapping.model + target = self.mapping.target + res = dockq.DockQ(model, target, mdl_ch1, mdl_ch2, trg_ch1, trg_ch2, ch1_aln=aln1, ch2_aln=aln2) if res["nnat"] > 0: