From e799adc43a0d3075b71bf307bd2d866efbc7b590 Mon Sep 17 00:00:00 2001 From: autodataming <1017044504@qq.com> Date: Fri, 26 Sep 2025 13:08:56 +0800 Subject: [PATCH] Update IFP_generation.py in my system, the residue name have 4 letters. RE_HISH167 it's HISH not HIP --- Protein-Ligand/Scripts/IFP_generation.py | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/Protein-Ligand/Scripts/IFP_generation.py b/Protein-Ligand/Scripts/IFP_generation.py index 0087dd0..e946bdc 100644 --- a/Protein-Ligand/Scripts/IFP_generation.py +++ b/Protein-Ligand/Scripts/IFP_generation.py @@ -628,7 +628,21 @@ def table_combine(df_HB,df_WB,df_prop,ligand_name,residues_name = [],start=0,sto df_prop_order_new = [] for df_prop_order in df_prop.columns.tolist(): if df_prop_order.find("_") > 0: - df_prop_order_new.append(int(df_prop_order[df_prop_order.find("_")+4:])) + + + + resid = df_prop_order[df_prop_order.find("_")+4:] + if resid.isdigit(): + pass + else: + resid = df_prop_order[df_prop_order.find("_")+5:] + + + df_prop_order_new.append(int(resid)) + + + + # df_prop_order_new.append(int(df_prop_order[df_prop_order.find("_")+4:])) else: df_prop_order_new.append(0) properties = np.asarray(df_prop.columns.tolist())[np.argsort(df_prop_order_new)] # then use order of the properties HY - HD - HA - IP - IN