wip

2026-04-15 12:23:29 +02:00
parent dd0f7eaf05
commit 349877b5e3
6 changed files with 90 additions and 15 deletions
--- a/utilities/chem.py
+++ b/utilities/chem.py
@ -171,12 +171,19 @@ class FormatConverter(object):
            try:
                Chem.Kekulize(mol)
            except Exception:
-                mc = Chem.Mol(mol.ToBinary())
+                mol = Chem.Mol(mol.ToBinary())

-        if not mc.GetNumConformers():
-            Chem.rdDepictor.Compute2DCoords(mc)
+        if not mol.GetNumConformers():
+            Chem.rdDepictor.Compute2DCoords(mol)

-        pass
+        drawer = rdMolDraw2D.MolDraw2DCairo(*mol_size)
+        opts = drawer.drawOptions()
+
+        opts.clearBackground = False
+        drawer.DrawMolecule(mol)
+        drawer.FinishDrawing()
+
+        return drawer.GetDrawingText()

    @staticmethod
    def normalize(smiles):