Allow multiple chains per entity

Dockerfile

@@ -12,7 +12,7 @@ ENV SRC_DIR="/tmp" \
 
 
 LABEL org.openstructure.base-image="${VERSION_OST}"
-LABEL org.openstructure.translate2modelcif="2022-04-08.1"
+LABEL org.openstructure.translate2modelcif="2022-11-09.1"
 LABEL maintainer="Stefan Bienert <stefan.bienert@unibas.ch>"
 LABEL vendor1="Schwede Group (schwedelab.org)"
 LABEL vendor2="SIB - Swiss Institute of Bioinformatics (sib.swiss)"
@@ -37,7 +37,8 @@ RUN set -e pipefail; \
     python3 setup.py build; \
     python3 setup.py install; \
     rm -rf ${SRC_DIR}/modelcif.git; \
-    apt-get remove -y git pip
+    apt-get remove -y git pip; \
+    apt-get -y autoremove
 
 # switch to development version via build-arg
 ARG ADD_DEV
@@ -46,6 +47,7 @@ RUN set -e pipefail; \
       apt-get install -y pip emacs; \
       pip install black pylint; \
       apt-get remove -y pip; \
+      apt-get -y autoremove; \
     fi
 
 ## Copy tool(s)

translate2modelcif.py

@@ -662,14 +662,13 @@ def _get_upkb_for_sequence(sqe, up_ac):
 def _get_entities(pdb_file, up_acs):
     """Gather data for the mmCIF (target) entities."""
     entities = []
-
     ost_ent = io.LoadPDB(pdb_file)
     for i, chn in enumerate(ost_ent.chains):
         cif_ent = {}
         sqe = _get_sequence(chn)
         upkb = _get_upkb_for_sequence(sqe, up_acs[i])
         cif_ent["pdb_sequence"] = sqe
-        cif_ent["pdb_chain_id"] = chn.name
+        cif_ent["pdb_chain_id"] = [chn.name]
         cif_ent["description"] = (
             f"{upkb['up_organism']} {upkb['up_gn']} " f"({upkb['up_ac']})"
         )
@@ -712,7 +711,8 @@ def _get_modelcif_entities(target_ents, source, asym_units, system):
                 )
             ],
         )
-        asym_units[cif_ent["pdb_chain_id"]] = modelcif.AsymUnit(mdlcif_ent)
+        for pdb_chain_id in cif_ent["pdb_chain_id"]:
+            asym_units[pdb_chain_id] = modelcif.AsymUnit(mdlcif_ent)
         system.target_entities.append(mdlcif_ent)