Merge pull request #618 from xchem/m2ms-1394-incermental-RHS-upload

Incermental rhs upload - remove explicit versioning (issue 1394)

Author: kaliif

viewer/cset_upload.py

@@ -339,7 +339,6 @@ def set_mol(
         smiles = Chem.MolToSmiles(mol)
         inchi = Chem.inchi.MolToInchi(mol)
         molecule_name = mol.GetProp('_Name')
-        version = mol.GetProp('version')
 
         compound: Compound = self.create_mol(
             inchi, compound_set.target, name=molecule_name
@@ -449,8 +448,9 @@ def set_mol(
                     existing_computed_molecules.append(k)
 
         if len(existing_computed_molecules) == 1:
-            logger.info(
-                'Using existing ComputedMolecule %s', existing_computed_molecules[0]
+            logger.warning(
+                'Using existing ComputedMolecule %s and overwriting its metadata',
+                existing_computed_molecules[0],
             )
             computed_molecule = existing_computed_molecules[0]
         elif len(existing_computed_molecules) > 1:
@@ -485,7 +485,6 @@ def set_mol(
         computed_molecule.pdb = lhs_so
         # TODO: this is wrong
         computed_molecule.pdb_info = pdb_info
-        computed_molecule.version = version
         # Extract possible reference URL and Rationale
         # URLs have to be valid URLs and rationals must contain more than one word
         ref_url: Optional[str] = (

viewer/migrations/0059_remove_computedmolecule_version.py

@@ -0,0 +1,17 @@
+# Generated by Django 3.2.25 on 2024-07-10 08:31
+
+from django.db import migrations
+
+
+class Migration(migrations.Migration):
+
+    dependencies = [
+        ('viewer', '0058_auto_20240614_1016'),
+    ]
+
+    operations = [
+        migrations.RemoveField(
+            model_name='computedmolecule',
+            name='version',
+        ),
+    ]

viewer/models.py

@@ -1027,7 +1027,6 @@ class ComputedMolecule(models.Model):
         max_length=255,
         help_text="Link to pdb file; user-uploaded pdb or pdb.experiment.pdb_info",
     )
-    version = models.PositiveSmallIntegerField(null=False, default=1)
 
     def __str__(self) -> str:
         return f"{self.smiles}"