- #1348 - fixed cases when all pdbs are missing

xchem · Apr 17, 2024 · 6074d79 · 6074d79
1 parent 49f0ae8
commit 6074d79
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Showing 4 changed files with 18 additions and 9 deletions.
diff --git a/docker-compose.dev.vector.yml b/docker-compose.dev.vector.yml
@@ -53,10 +53,10 @@ services:
       start_period: 10s
   web:
     container_name: web_dock
-    # image: xchem/fragalysis-stack:latest
+    image: xchem/fragalysis-stack:latest
     # image: alanbchristie/fragalysis-backend:1187.3
     # image: boriskovarm2ms/fragalysis-stack:experiment2
-    image: kaliif/fragalysis-backend:latest
+    # image: kaliif/fragalysis-backend:latest
     command: /bin/bash /code/launch-stack.sh
     volumes:
       - ../data/logs:/code/logs/

diff --git a/js/components/datasets/datasetMoleculeList.js b/js/components/datasets/datasetMoleculeList.js
@@ -487,9 +487,18 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
 
   const compoundColors = useSelector(state => state.datasetsReducers.compoundColorByDataset[datasetID]) ?? {};
 
-  const isSelectedTypeOn = typeList => {
+  const isSelectedTypeOn = (typeList, isLHSReference) => {
     if (typeList) {
-      return typeList.some(molId => allMolecules.some(mol => mol.id === molId));
+      if (!isLHSReference) {
+        return typeList.some(molId => allMolecules.some(mol => mol.id === molId));
+      } else {
+        const molsWithLHSReference = allMolecules.filter(mol => mol.site_observation_code);
+        return typeList.some(molId =>
+          molsWithLHSReference.some(
+            mol => mol.site_observation_code === allMoleculesList.find(m => m.id === molId)?.code
+          )
+        );
+      }
     }
     return false;
   };
@@ -498,9 +507,9 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
     return typeList && typeList.length > 0;
   };
 
-  let isLigandOn = isSelectedTypeOn(ligandList);
-  let isProteinOn = isSelectedTypeOn(proteinList) || isSelectedTypeOn(proteinListDataset);
-  let isComplexOn = isSelectedTypeOn(complexList) || isSelectedTypeOn(complexListDataset);
+  let isLigandOn = isSelectedTypeOn(ligandList, false);
+  let isProteinOn = isSelectedTypeOn(proteinList, true) || isSelectedTypeOn(proteinListDataset, false);
+  let isComplexOn = isSelectedTypeOn(complexList, true) || isSelectedTypeOn(complexListDataset, false);
 
   let areArrowsVisible =
     isTypeOn(ligandList) ||

diff --git a/js/components/datasets/datasetMoleculeView/datasetMoleculeView.js b/js/components/datasets/datasetMoleculeView/datasetMoleculeView.js
@@ -463,7 +463,7 @@ const DatasetMoleculeView = memo(
       // #1249 dataset molecules currently could use side observation molecule for some renders
       const allMolecules = useSelector(state => state.apiReducers.all_mol_lists);
       const [pdbData, setPdbData] = useState(null);
-      const isPdbAvailable = !!(data && (data.pdb_info || pdbData));
+      const isPdbAvailable = !!(data && (data.pdb_info || data.site_observation_code));
 
       useEffect(() => {
         if (data.site_observation_code) {

diff --git a/js/components/nglView/generatingObjects.js b/js/components/nglView/generatingObjects.js
@@ -25,7 +25,7 @@ export const assignRepresentationArrayToComp = (representations, comp) => {
 
 export const generateProteinObject = data => {
   // Now deal with this target
-  const prot_to_load = window.location.protocol + '//' + window.location.host + data.template_protein;
+  const prot_to_load = data.template_protein;
   if (JSON.stringify(prot_to_load) !== JSON.stringify(undefined)) {
     return {
       name: OBJECT_TYPE.PROTEIN + '_' + data.id.toString(),