wwpdb.apps.ccmodule 0.30__tar.gz → 0.31__tar.gz

{wwpdb_apps_ccmodule-0.30 → wwpdb_apps_ccmodule-0.31}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: wwpdb.apps.ccmodule
-Version: 0.30
+Version: 0.31
 Summary: wwPDB workflow engine utils
 Home-page: https://github.com/rcsb/py-wwpdb_apps_wf_engine_utils
 Author: Ezra Peisach

{wwpdb_apps_ccmodule-0.30 → wwpdb_apps_ccmodule-0.31}/wwpdb/apps/ccmodule/__init__.py

@@ -3,4 +3,4 @@ __docformat__ = "restructuredtext en"
 __author__ = "Ezra Peisach"
 __email__ = "ezra.peisach@rcsb.org"
 __license__ = "Apache 2.0"
-__version__ = "0.30"
+__version__ = "0.31"

{wwpdb_apps_ccmodule-0.30 → wwpdb_apps_ccmodule-0.31}/wwpdb/apps/ccmodule/chem/ChemCompAssignDepict.py

@@ -81,6 +81,7 @@
 # 2017-04-11    RPS    Updates to accommodate identification of ligands selected by depositor as "ligands of interest"
 # 2017-05-03    RPS    Updates so that LOI tracking can succeed even in cases where annotator reruns ligand search and consequently changes value for "author" assigned CCID
 # 2023-06-21    ZF     Added chemical descriptions provided by refinement packages
+# 2024-12-07    ZF     Added extpdbid
 ##
 """
 Create HTML depiction chemical component assignment files.
@@ -186,6 +187,7 @@ class ChemCompAssignDepict(ChemCompDepict):
         classId = str(p_reqObj.getValue("classID")).lower()
         fileSource = str(p_reqObj.getValue("filesource")).lower()
         pdbId = str(p_reqObj.getValue("pdbid"))
+        extPdbId = str(p_reqObj.getValue("extpdbid"))
         annotator = str(p_reqObj.getValue("annotator"))
         entryTitle = str(p_reqObj.getValue("entry_title"))
         tmpltPath = p_reqObj.getValue("TemplatePath")
@@ -211,6 +213,7 @@ class ChemCompAssignDepict(ChemCompDepict):
         myD['classid'] = classId
         myD['filesource'] = fileSource
         myD['pdbid'] = pdbId
+        myD['extpdbid'] = extPdbId
         myD['entry_title'] = entryTitle
         myD['annotator'] = annotator
         # following params only for rcsb stand-alone version

{wwpdb_apps_ccmodule-0.30 → wwpdb_apps_ccmodule-0.31}/wwpdb/apps/ccmodule/webapp/ChemCompWebApp.py

@@ -111,6 +111,7 @@
 # 2015-03-01    ZF     Re-implemented _ccAssign_generateBatchData()
 # 2019-11-12    ZF     Added option for deposition id input in standalone mode
 # 2020-08-27    ZF     Added blocking 'REF_ONLY' status ligands
+# 2024-12-09    ZF     Added extpdbid
 #
 ##
 """
@@ -757,25 +758,31 @@ class ChemCompWebAppWorker(object):
         if self.__modelFilePath and os.access(self.__modelFilePath, os.R_OK):
             cifObj = mmCIFUtil(filePath=self.__modelFilePath)
             dlist = cifObj.GetValue('database_2')
-            for dir in dlist:  # pylint: disable=redefined-builtin
-                if ('database_id' not in dir) or ('database_code' not in dir):
+            for Dict in dlist:  # pylint: disable=redefined-builtin
+                if ('database_id' not in Dict) or ('database_code' not in Dict):
                     continue
                 #
-                dbname = dir['database_id'].upper()
-                dbcode = dir['database_code'].upper()
+                dbname = Dict['database_id'].upper().strip()
+                dbcode = Dict['database_code'].upper().strip()
                 if dbname == 'PDB':
                     self.__reqObj.setValue("pdbid", dbcode)
+                    extpdbid = dbcode
+                    if ('pdbx_database_accession' in Dict) and Dict['pdbx_database_accession']:
+                        extpdbid = Dict['pdbx_database_accession'].strip()
+                    #
+                    self.__reqObj.setValue("extpdbid", extpdbid)
                     break
                 #
             #
             slist = cifObj.GetValue('struct')
-            for dir in slist:
-                if 'title' not in dir:
+            for Dict in slist:
+                if 'title' not in Dict:
                     continue
                 #
-                entryTitle = dir['title']
+                entryTitle = Dict['title']
                 self.__reqObj.setValue("entry_title", entryTitle)
                 break
+            #
         # # END
 
         ccAD = ChemCompAssignDepict(self.__verbose, self.__lfh)

{wwpdb_apps_ccmodule-0.30 → wwpdb_apps_ccmodule-0.31}/wwpdb.apps.ccmodule.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: wwpdb.apps.ccmodule
-Version: 0.30
+Version: 0.31
 Summary: wwPDB workflow engine utils
 Home-page: https://github.com/rcsb/py-wwpdb_apps_wf_engine_utils
 Author: Ezra Peisach