Fixed molfile assignment, adjusted Export

2026-07-03 09:40:47 +02:00
parent 365af14448
commit 2fbffb4b3b
2 changed files with 42 additions and 4 deletions
--- a/bayer/models.py
+++ b/bayer/models.py
@ -185,7 +185,7 @@ class PESStructure(CompoundStructure):
    def create(
            compound: Compound,
            pes_link: str,
-            mol_file: str,
+            molfile: str,
            smiles: str,
            name: str = None,
            description: str = None,
@ -204,7 +204,7 @@ class PESStructure(CompoundStructure):
            cs.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()

        cs.smiles = smiles
-        cs.mol_file = mol_file
+        cs.molfile = molfile
        cs.pes_link = pes_link
        cs.compound = compound