wwpdb.apps.ccmodule 0.29.3__tar.gz → 0.30__tar.gz

{wwpdb_apps_ccmodule-0.29.3 → wwpdb_apps_ccmodule-0.30}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: wwpdb.apps.ccmodule
-Version: 0.29.3
+Version: 0.30
 Summary: wwPDB workflow engine utils
 Home-page: https://github.com/rcsb/py-wwpdb_apps_wf_engine_utils
 Author: Ezra Peisach

{wwpdb_apps_ccmodule-0.29.3 → wwpdb_apps_ccmodule-0.30}/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__ = "0.29.3"
+__version__ = "0.30"

{wwpdb_apps_ccmodule-0.29.3 → wwpdb_apps_ccmodule-0.30}/wwpdb/apps/ccmodule/chem/ChemCompAssignDepictLite.py

@@ -122,7 +122,7 @@ class ChemCompAssignDepictLite(ChemCompDepict):
         self.__siteSrvcUrlPathPrefix = self.__cI.get('SITE_SERVICE_URL_PATH_PREFIX', '')
         self.__workingRltvAssgnSessionPath = ''
 
-        self.__alternateTopHitMarkup = '''<input id="use_exact_mtch_id_%(auth_assgnd_grp)s_%(tophit_id)s" class="c_%(auth_assgnd_grp)s addrss_msmtch use_exact_mtch_id" type="radio" name="addrss_msmtch_chc" value="use_exact_mtch_id" %(use_exact_mtch_id_checked)s %(disabled)s /><label for="use_exact_mtch_id_%(auth_assgnd_grp)s_%(tophit_id)s">Use exact match ID of <span name="%(tophit_id)s" style="color: #F00;" class="strong tophit">%(tophit_id)s</span> (<a href="http://ligand-expo.rcsb.org/pyapps/ldHandler.py?formid=cc-index-search&target=%(tophit_id)s&operation=ccid" target="_blank">See Definition</a>) instead of originally proposed ID</label><br />'''  # noqa: E501
+        self.__alternateTopHitMarkup = '''<input id="use_exact_mtch_id_%(auth_assgnd_grp)s_%(tophit_id)s" class="c_%(auth_assgnd_grp)s addrss_msmtch use_exact_mtch_id" type="radio" name="addrss_msmtch_chc" value="use_exact_mtch_id" %(use_exact_mtch_id_checked)s %(disabled)s /><label for="use_exact_mtch_id_%(auth_assgnd_grp)s_%(tophit_id)s">Use match ID of <span name="%(tophit_id)s" style="color: #F00;" class="strong tophit">%(tophit_id)s</span> (<a href="http://ligand-expo.rcsb.org/pyapps/ldHandler.py?formid=cc-index-search&target=%(tophit_id)s&operation=ccid" target="_blank">See Definition</a>) instead of originally proposed ID</label><br />'''  # noqa: E501
 
         depositPath = Path(PathInfo().getDepositPath(self.__depId))
         self.__ccReportPath = os.path.join(depositPath, self._CC_REPORT_DIR)

{wwpdb_apps_ccmodule-0.29.3 → wwpdb_apps_ccmodule-0.30}/wwpdb/apps/ccmodule/webapp/ChemCompWebApp.py

@@ -1440,6 +1440,7 @@ class ChemCompWebAppWorker(object):
         #
         # zk: Add checking if assgnCcId is in HitList
         #
+        warnMsg = ""
         if (assgnCcId != "Not Assigned"):
             errorMessage = ''
             for instId in instIdL:
@@ -1449,18 +1450,36 @@ class ChemCompWebAppWorker(object):
                     for tup in hitList:
                         if tup[0] == assgnCcId:
                             ok = True
+                            if tup[2] != "n.a.":
+                                first = True
+                                msgList = tup[2].split("<br />")
+                                for msg in msgList:
+                                    if msg.startswith("Mismatch chiral center between instance atom"):
+                                        if warnMsg:
+                                            warnMsg += "\n"
+                                        #
+                                        if first:
+                                            warnMsg += "\n" + instId + ":\n"
+                                            first = False
+                                        #
+                                        warnMsg += msg
+                                    #
+                                #
+                            #
                             break
                         #
                     #
                 #
                 if not ok:
                     errorMessage += assgnCcId + ' is not in hit list for ' + instId + '\n'
+                #
             #
             if errorMessage:
                 if (self.__verbose):
                     self.__lfh.write("+ChemCompWebAppWorker._ccAssign_assignInstnc() ----- Error: %s\n" % errorMessage)
                 rC.setError(errMsg=errorMessage)
                 return rC
+            #
         #
         for instId in instIdL:
             self.__lfh.write("+ChemCompWebAppWorker._ccAssign_assignInstnc() ----- instId %s\n" % instId)
@@ -1469,14 +1488,20 @@ class ChemCompWebAppWorker(object):
                 self.__lfh.write("+ChemCompWebAppWorker._ccAssign_assignInstnc() ----- tuple %s for %s\n" % (hlist, instId))
             else:
                 self.__lfh.write("+ChemCompWebAppWorker._ccAssign_assignInstnc() ----- no tuple for %s\n" % instId)
+            #
             ccADS.setAnnotAssignment(instId, assgnCcId)
             if assgnMode == 'glbl' and assgnCcId != "Not Assigned":
                 ccADS.addGrpToGlbllyAssgndLst(authAssgnGrp, assgnCcId)
             elif assgnMode == 'glbl' and assgnCcId == "Not Assigned":
                 ccADS.removeGrpFrmGlbllyAssgndLst(authAssgnGrp)
+            #
             ccADS.serialize()
+        #
         ccADS.dumpData(self.__lfh)
 
+        if warnMsg:
+            rC.set("warnMsg", "Assigning (" + assgnCcId + ") will result in chirality error(s) for the following instance(s):\n" + warnMsg)
+        #
         return rC
 
     def _ccAssign_setNewCcDefinedForInstnc(self):

{wwpdb_apps_ccmodule-0.29.3 → wwpdb_apps_ccmodule-0.30}/wwpdb.apps.ccmodule.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: wwpdb.apps.ccmodule
-Version: 0.29.3
+Version: 0.30
 Summary: wwPDB workflow engine utils
 Home-page: https://github.com/rcsb/py-wwpdb_apps_wf_engine_utils
 Author: Ezra Peisach