Merge pull request #476 from xchem/m2ms-1121-achristie

Auto-name RHS compounds upon upload

django_nginx.conf

@@ -27,8 +27,8 @@ server {
         alias /code/media/maps/;
         internal;
     }
-    location /compound_sets/ {
-        alias /code/media/compound_sets/;
+    location /computed_set_data/ {
+        alias /code/media/computed_set_data/;
         internal;
     }
     location /metadata/ {

docs/source/dev_setup/stack_setup.rst

@@ -69,7 +69,7 @@ In the :code:`fragalysis/` directory run script to create data directory structu
     mkdir -p data/neo4j/logs
     mkdir -p data/stack/media
     mkdir -p data/stack/logs
-    mkdir -p data/media/compound_sets
+    mkdir -p data/media/computed_set_data
     mkdir -p data/postgre/data
 
 **4. Build images locally**

fragalysis/settings.py

@@ -371,10 +371,6 @@
 # dedicated Discourse server.
 DISCOURSE_DEV_POST_SUFFIX = os.environ.get("DISCOURSE_DEV_POST_SUFFIX", '')
 
-# Where all the computed set SDF files are hosted (relative to the MEDIA_ROOT).
-# Used primarily by the Computed-Set upload logic.
-COMPUTED_SET_SDF_ROOT = "computed_set_sdfs/"
-
 # An optional URL that identifies the URL to a prior stack.
 # If set, it's typically something like "https://fragalysis.diamond.ac.uk".
 # It can be blank, indicating there is no legacy service.
@@ -394,6 +390,7 @@
     "Must begin 'lb' followed by 5 digits, optionally followed by a hyphen and a number.",
 )
 
+COMPUTED_SET_MEDIA_DIRECTORY = "computed_set_data"
 TARGET_LOADER_MEDIA_DIRECTORY = "target_loader_data"
 
 # A list of identifiers of messages generated by the system check framework

pyproject.toml

@@ -33,6 +33,7 @@ gunicorn = "^21.2.0"
 im-squonk2-client = "^1.22.2"
 mozilla_django_oidc = "^3.0.0"
 mysql-connector-python = "^8.1.0"
+openpyxl = "^3.1.2"
 pandas = "^1.5.3"
 pandoc = "^2.3"
 psutil = "^5.9.5"