Feat: V0.43 Add provenance to the aggregated "is_subject_of_investiga…

…tion" ligand validation flag.
rcsb · Jun 10, 2021 · 2449818 · 2449818
1 parent ed53cb2
commit 2449818
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Showing 4 changed files with 9 additions and 3 deletions.
diff --git a/HISTORY.txt b/HISTORY.txt
@@ -31,4 +31,5 @@
  2-Jun-2021 - V0.39 Suppress voluminous diagnostics for non-corresponding Pfam data
  2-Jun-2021 - V0.40 Add support to filter redundant records in category subsets
  5-Jun-2021 - V0.41 Prune test cases
-10-Jun-2021 - V0.42 Adding calculation of average occupancy __getAtomSiteInfo() in DictMethodCommonUtils()
+10-Jun-2021 - V0.42 Adding calculation of average occupancy __getAtomSiteInfo() in DictMethodCommonUtils()
+10-Jun-2021 - V0.43 Add provenance to the aggregated "is_subject_of_investigation" ligand validation flag.
diff --git a/rcsb/utils/dictionary/DictMethodCommonUtils.py b/rcsb/utils/dictionary/DictMethodCommonUtils.py
@@ -394,7 +394,7 @@ def getEntityFormulaWeightBounds(self, dataContainer):
         return wD["fwTypeBoundD"] if "fwTypeBoundD" in wD else {}
 
     def getTargetComponents(self, dataContainer):
-        """Return a components targets.
+        """Return the author identified components targeted in the current entry.
 
         Args:
             dataContainer (object):  mmcif.api.DataContainer object instance

diff --git a/rcsb/utils/dictionary/DictMethodEntityInstanceHelper.py b/rcsb/utils/dictionary/DictMethodEntityInstanceHelper.py
@@ -1813,13 +1813,18 @@ def buildInstanceValidationScores(self, dataContainer, catName, **kwargs):
                 cObj.setValue(isBest, "is_best_instance", ii)
                 #
                 isTarget = "N"
+                isTargetProv = None
                 if compId in ccTargets:
                     isTarget = "Y"
+                    isTargetProv = "Author"
                 elif compId in excludeList:
                     isTarget = "N"
                 elif self.__ccP.getFormulaWeight(compId) and self.__ccP.getFormulaWeight(compId) > 150.0:
                     isTarget = "Y"
+                    isTargetProv = "RCSB"
                 cObj.setValue(isTarget, "is_subject_of_investigation", ii)
+                if isTarget == "Y":
+                    cObj.setValue(isTargetProv, "is_subject_of_investigation_provenance", ii)
                 #
                 ii += 1
                 #

diff --git a/rcsb/utils/dictionary/__init__.py b/rcsb/utils/dictionary/__init__.py
@@ -2,4 +2,4 @@
 __author__ = "John Westbrook"
 __email__ = "[email protected]"
 __license__ = "Apache 2.0"
-__version__ = "0.42"
+__version__ = "0.43"