fix alchemy for branch

asapdiscovery · May 1, 2024 · 539bda3 · 539bda3
1 parent 4891844
commit 539bda3
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Showing 2 changed files with 31 additions and 8 deletions.
diff --git a/devtools/conda-envs/falcbot.yaml b/devtools/conda-envs/falcbot.yaml
@@ -59,11 +59,11 @@ dependencies:
 
     # Pip-only installs
   - pip:
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-alchemy&subdirectory=asapdiscovery-alchemy
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-data&subdirectory=asapdiscovery-data
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-modeling&subdirectory=asapdiscovery-modeling
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-docking&subdirectory=asapdiscovery-docking
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-ml&subdirectory=asapdiscovery-ml
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-alchemy&subdirectory=asapdiscovery-alchemy
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-data&subdirectory=asapdiscovery-data
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-modeling&subdirectory=asapdiscovery-modeling
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-docking&subdirectory=asapdiscovery-docking
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-ml&subdirectory=asapdiscovery-ml
 
 
 
diff --git a/falcbot/falcbot.py b/falcbot/falcbot.py
@@ -431,10 +431,11 @@ def run_fec(event, say, context, logger):
         planned_network=planned_network, scope=network_scope
     )
     task_ids = client.action_network(
-    planned_network=submitted_network, prioritize=False)
+        planned_network=submitted_network, prioritize=False
+    )
     logger.debug(
-            f"Submitted network {submitted_network.results.network_key} with task ids {task_ids} to campaign {campaign} and project {project}."
-        )
+        f"Submitted network {submitted_network.results.network_key} with task ids {task_ids} to campaign {campaign} and project {project}."
+    )
     # except Exception as e:
     #     say(f"Failed to submit network with error: {e}")
     #     return
@@ -482,6 +483,28 @@ def debug_series(event, say, context, logger):
         return
     say(f"Series {series_name} found with values: {series}")
 
+    ligand_cf_url = series[4]
+    receptor_cf_url = series[5]
+    factory_cf_url = series[2]
+    planned_network_cf_url = series[3]
+
+    # make block data from the links
+    block_data = [
+        {
+            "type": "section",
+            "text": {
+                "type": "mrkdwn",
+                "text": "Links to your debugging info :pill: :pill: :pill:",
+            },
+        },
+        _link_to_block_data(ligand_cf_url, "Ligand SDF file"),
+        _link_to_block_data(receptor_cf_url, "Receptor PDB file"),
+        _link_to_block_data(factory_cf_url, "FECFactory JSON"),
+        _link_to_block_data(planned_network_cf_url, "PlannedNetwork JSON"),
+    ]
+
+    say("Links to your debugging info:", blocks=block_data)
+
     return