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ProteinMPNN

Running on T4

simonduerr commited on Jul 22, 2022

Commit

541edde

•

1 Parent(s): 5866cec

fix atomsel

Files changed (1) hide show

app.py CHANGED Viewed

@@ -360,7 +360,7 @@ def make_fixed_positions_dict(atomsel, residue_index_df):
     mol.masses = assign_sasa(mol)
     print(mol.masses.shape)
     print(assign_sasa(mol).shape)
-    atomsel = process_atomsel("chain B or (chain A and Sasa < 30)")
     selected_residues = mol.get("index",atomsel)
     # clean up

     mol.masses = assign_sasa(mol)
     print(mol.masses.shape)
     print(assign_sasa(mol).shape)
+    atomsel = process_atomsel(atomsel)
     selected_residues = mol.get("index",atomsel)
     # clean up