diff --git a/docker-compose.dev.vector.yml b/docker-compose.dev.vector.yml
index 272e4b83f..e9238a97c 100644
--- 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
index 68e6ae435..50455a492 100644
--- 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}
>
-
+
{filteredScoreProperties &&
datasetID &&
filteredScoreProperties[datasetID] &&
@@ -1270,21 +1274,15 @@ const DatasetMoleculeView = memo(
null}
)) || (
-
- -
-
- )}
+
+ -
+
+ )}
);
})}
-
+
{Object.keys(compoundsColors).map(color => {
const colorIncluded = shoppingCartColors?.includes(color);
return (
@@ -1363,7 +1361,7 @@ const DatasetMoleculeView = memo(
)}
{moleculeTooltipOpen && !inSelectedCompoundsList && (
-
+
diff --git a/js/components/datasets/redux/dispatchActions.js b/js/components/datasets/redux/dispatchActions.js
index fa9135242..51cfd82cb 100644
--- 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
+ )
)
);
}