From dfb7680de77bdf8ca7ffe1451e42c752285d1611 Mon Sep 17 00:00:00 2001 From: Jochem Nelen <78348388+Jnelen@users.noreply.github.com> Date: Mon, 19 Jan 2026 11:32:32 +0000 Subject: [PATCH] Add protein_path property to molecule in fstein.py --- bulkdock/fstein.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/bulkdock/fstein.py b/bulkdock/fstein.py index 0ff8168..561e3b0 100644 --- a/bulkdock/fstein.py +++ b/bulkdock/fstein.py @@ -117,6 +117,7 @@ def fragmenstein_place( mol.SetProp("_Name", name) mol.SetProp("smiles", smiles) mol.SetProp("orig_smiles", orig_smiles) + mol.SetProp("protein_path", protein_path) mol.SetProp("inchikey", inchikey) mol.SetProp("target_id", str(1)) mol.SetProp("reference_id", str(reference.id)) @@ -129,6 +130,7 @@ def fragmenstein_place( mol.SetProp("fragmenstein_outcome", str(result.get("outcome", "N/A"))) mol.SetProp("fragmenstein_mode", str(result.get("mode", "N/A"))) mol.SetProp("fragmenstein_error", str(result.get("error", "N/A"))) + writer.write(mol)