diff --git a/fegrow/package.py b/fegrow/package.py index 9a7678c6..dcba7be3 100644 --- a/fegrow/package.py +++ b/fegrow/package.py @@ -853,10 +853,18 @@ def gnina(self, receptor_file): for i, rmol in enumerate(self): print(f"RMol index {i}") dfs.append(rmol.gnina(receptor_file)) - + df = pandas.concat(dfs) df.set_index(["ID", "Conformer"], inplace=True) - return df + + df_reset = df.reset_index() + + # Add one to the 'Conformer' column + df_reset['Conformer'] = df_reset['Conformer'] + 1 + + # Set the index back to the original state + df_updated = df_reset.set_index(['ID', 'Conformer']) + return df_updated def discard_missing(self): """