.

app.py

@@ -13,9 +13,30 @@ import optax
 import pandas as pd
 from dcmnet.modules import MessagePassingModel
 
+from rdkit import Chem
+from rdkit.Chem import AllChem
+
+from dcmnet.psi4_ import *
+
+
 test_weights = pd.read_pickle("wbs/best_0.0_params.pkl")
 
+smiles = 'CCNCC'
+# smiles = 'CC(CC1=CC=CC=C1)NC'
+
+smiles_mol = Chem.MolFromSmiles(smiles)
+rdkit_mol = Chem.AddHs(smiles_mol) 
+elements = [a.GetSymbol() for a in rdkit_mol.GetAtoms()]
+# Generate a conformation
+AllChem.EmbedMolecule(rdkit_mol)
+coordinates = rdkit_mol.GetConformer(0).GetPositions()
+surface = get_grid_points(coordinates)
 
+for i, atom in enumerate(smiles_mol.GetAtoms()):
+    # For each atom, set the property "molAtomMapNumber" to a custom number, let's say, the index of the atom in the molecule
+    atom.SetProp("atomNote", str(atom.GetIdx()))
+# display molecule
+st.image(smiles_mol)
 
 
 # Disable future warnings.
@@ -30,8 +51,8 @@ rotation = e3x.so3.random_rotation(rotation_key)
 
 st.write(rotation)
 
-st.write(MessagePassingModel)
-st.write(test_weights)
+#st.write(MessagePassingModel)
+#st.write(test_weights)
 
 
 x = st.slider('Select a value')

requirements.txt

@@ -1,2 +1,3 @@
 e3x
+rdkit
 dcmnet @ git+https://github.com/EricBoittier/jaxeq@main