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Fix bug: Output CB when predicting GLY
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Thanks to @SenyorDrew for spotting it.
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brennanaba authored Aug 4, 2021
1 parent 20f6fc4 commit 8a0052c
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions ABlooper/ABlooper.py
Original file line number Diff line number Diff line change
Expand Up @@ -131,7 +131,7 @@ def __convert_predictions_into_text_for_each_CDR(self):
for i, amino in enumerate(BB_coords):
amino_type = short2long[seq[i]]
for j, coord in enumerate(amino[permutation_to_reorder_atoms]):
if (j == 4) and (amino_type == "GLY"):
if (pdb_atoms[j] == "CB") and (amino_type == "GLY"):
continue
new_text.append(to_pdb_line(atom_id, pdb_atoms[j], amino_type, chain, numbering[i], coord))
atom_id += 1
Expand Down Expand Up @@ -165,7 +165,7 @@ def write_predictions_in_pdb_format(self, file_name=None, to_be_rewritten=None):
continue
old_text = new_text

new_text = "REMARK 5 REMODELLED CDRs USING ABlooper \n" + "".join(old_text)
new_text = "REMARK REMODELLED CDRs USING ABlooper \n" + "".join(old_text)

if file_name is None:
return "".join(new_text)
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