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Commit 79ccf5b5 authored by B13nch3n's avatar B13nch3n
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Add proper struct.pdbx_description

parent e91ee7e7
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...@@ -445,6 +445,7 @@ def _get_entities(pdb_file, up_acs): ...@@ -445,6 +445,7 @@ def _get_entities(pdb_file, up_acs):
upkb = _get_upkb_for_sequence(sqe, up_acs[i]) upkb = _get_upkb_for_sequence(sqe, up_acs[i])
cif_ent["pdb_sequence"] = sqe cif_ent["pdb_sequence"] = sqe
cif_ent["pdb_chain_id"] = chn.name cif_ent["pdb_chain_id"] = chn.name
cif_ent["description"] = f"Model of {upkb['up_gn']} ({upkb['up_ac']})"
cif_ent.update(upkb) cif_ent.update(upkb)
entities.append(cif_ent) entities.append(cif_ent)
...@@ -463,10 +464,9 @@ def _get_scores(data, prfx): ...@@ -463,10 +464,9 @@ def _get_scores(data, prfx):
def _get_modelcif_entities(target_ents, source, asym_units, system): def _get_modelcif_entities(target_ents, source, asym_units, system):
"""Create ModelCIF entities and asymmetric units.""" """Create ModelCIF entities and asymmetric units."""
for cif_ent in target_ents: for cif_ent in target_ents:
# ToDo [input]: Get entity description
mdlcif_ent = modelcif.Entity( mdlcif_ent = modelcif.Entity(
cif_ent["pdb_sequence"], cif_ent["pdb_sequence"],
description="entity.pdbx_description", description=cif_ent["description"],
source=source, source=source,
references=[ references=[
modelcif.reference.UniProt( modelcif.reference.UniProt(
......
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