From 79ccf5b5f991a475a3d72e56a4d0fc82b9daa3a0 Mon Sep 17 00:00:00 2001
From: B13nch3n <b13nch3n_01@theb-si.de>
Date: Wed, 13 Apr 2022 14:52:06 +0200
Subject: [PATCH] Add proper struct.pdbx_description
---
translate2modelcif.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/translate2modelcif.py b/translate2modelcif.py
index 8920779..cb28182 100644
--- a/translate2modelcif.py
+++ b/translate2modelcif.py
@@ -445,6 +445,7 @@ def _get_entities(pdb_file, up_acs):
upkb = _get_upkb_for_sequence(sqe, up_acs[i])
cif_ent["pdb_sequence"] = sqe
cif_ent["pdb_chain_id"] = chn.name
+ cif_ent["description"] = f"Model of {upkb['up_gn']} ({upkb['up_ac']})"
cif_ent.update(upkb)
entities.append(cif_ent)
@@ -463,10 +464,9 @@ def _get_scores(data, prfx):
def _get_modelcif_entities(target_ents, source, asym_units, system):
"""Create ModelCIF entities and asymmetric units."""
for cif_ent in target_ents:
- # ToDo [input]: Get entity description
mdlcif_ent = modelcif.Entity(
cif_ent["pdb_sequence"],
- description="entity.pdbx_description",
+ description=cif_ent["description"],
source=source,
references=[
modelcif.reference.UniProt(
--
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