- checkpoint

m2ms · Feb 26, 2024 · e39721c · e39721c
1 parent 7caa384
commit e39721c
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Showing 3 changed files with 38 additions and 26 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/datasetMoleculeView/datasetMoleculeView.js b/js/components/datasets/datasetMoleculeView/datasetMoleculeView.js
@@ -63,7 +63,15 @@ import { centerOnLigandByMoleculeID } from '../../../reducers/ngl/dispatchAction
 import { ArrowDownward, ArrowUpward, MyLocation } from '@material-ui/icons';
 import { isString } from 'lodash';
 import { SvgTooltip } from '../../common';
-import { addComplex, addHitProtein, addSurface, getMolImage, removeComplex, removeHitProtein, removeSurface } from '../../preview/molecule/redux/dispatchActions';
+import {
+  addComplex,
+  addHitProtein,
+  addSurface,
+  getMolImage,
+  removeComplex,
+  removeHitProtein,
+  removeSurface
+} from '../../preview/molecule/redux/dispatchActions';
 import { MOL_TYPE } from '../../preview/molecule/redux/constants';
 import {
   deselectVectorCompound,
@@ -453,6 +461,7 @@ 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 [isCustomPdb, setIsCustomPdb] = useState(false);
       const isPdbAvailable = !!(data && (data.pdb_info || pdbData));
 
       useEffect(() => {
@@ -462,7 +471,8 @@ const DatasetMoleculeView = memo(
             setPdbData(molecule);
           }
         } else {
-          setPdbData(data.pdb_info);
+          setPdbData(data);
+          setIsCustomPdb(true);
         }
       }, [data, allMolecules]);
 
@@ -1236,13 +1246,7 @@ const DatasetMoleculeView = memo(
                   wrap="nowrap"
                   className={classes.fullHeight}
                 >
-                  <Grid
-                    item
-                    container
-                    justifyContent="flex-start"
-                    direction="row"
-                    wrap="nowrap"
-                  >
+                  <Grid item container justifyContent="flex-start" direction="row" wrap="nowrap">
                     {filteredScoreProperties &&
                       datasetID &&
                       filteredScoreProperties[datasetID] &&
@@ -1270,21 +1274,15 @@ const DatasetMoleculeView = memo(
                                   null}
                               </Grid>
                             )) || (
-                                <Grid item className={classes.rightBorder}>
-                                  -
-                                </Grid>
-                              )}
+                              <Grid item className={classes.rightBorder}>
+                                -
+                              </Grid>
+                            )}
                           </Tooltip>
                         );
                       })}
                   </Grid>
-                  <Grid
-                    item
-                    container
-                    justifyContent="flex-end"
-                    direction="row"
-                    wrap="nowrap"
-                  >
+                  <Grid item container justifyContent="flex-end" direction="row" wrap="nowrap">
                     {Object.keys(compoundsColors).map(color => {
                       const colorIncluded = shoppingCartColors?.includes(color);
                       return (
@@ -1363,7 +1361,7 @@ const DatasetMoleculeView = memo(
                   </Tooltip>
                 )}
                 {moleculeTooltipOpen && !inSelectedCompoundsList && (
-                  <Tooltip title={"Missing tooltip!"}>
+                  <Tooltip title={'Missing tooltip!'}>
                     <IconButton className={classes.addToShoppingCartIcon} onClick={handleShoppingCartClick}>
                       <AddShoppingCartIcon />
                     </IconButton>

diff --git a/js/components/datasets/redux/dispatchActions.js b/js/components/datasets/redux/dispatchActions.js
@@ -299,10 +299,17 @@ export const loadDatasetCompoundsWithScores = (datasetsToLoad = null) => (dispat
           // -----> add 'site_observation_code' to molecules whereas '/compound-molecules' has more molecule info so far, can be removed later
           const compondMolecules = await api({ url: `${base_url}/api/compound-molecules/?compound_set=${dataset.id}` });
           const compondMoleculesMap = {};
-          compondMolecules.data.results.forEach(molecule => compondMoleculesMap[molecule.name] = molecule.site_observation_code);
+          compondMolecules.data.results.forEach(
+            molecule =>
+              (compondMoleculesMap[molecule.name] = {
+                site_observation_code: molecule.site_observation_code,
+                pdb_info: molecule.pdb_info
+              })
+          );
           response.data.results.forEach(molecule => {
             if (compondMoleculesMap.hasOwnProperty(molecule.name)) {
-              molecule['site_observation_code'] = compondMoleculesMap[molecule.name];
+              molecule['site_observation_code'] = compondMoleculesMap[molecule.name].site_observation_code;
+              molecule['pdb_info'] = compondMoleculesMap[molecule.name].pdb_info;
             }
           });
           // <-----
@@ -1331,7 +1338,14 @@ export const moveSelectedMoleculeSettings = (
       let representations = getRepresentationsByType(data.objectsInView, newItem, OBJECT_TYPE.PROTEIN, datasetID);
       promises.push(
         dispatch(
-          addDatasetHitProtein(stage, newItem, getRandomColor(newItem), datasetIdOfMolecule, skipTracking, representations)
+          addDatasetHitProtein(
+            stage,
+            newItem,
+            getRandomColor(newItem),
+            datasetIdOfMolecule,
+            skipTracking,
+            representations
+          )
         )
       );
     }