From 9e91b6442f65861a586cd56de943da4ee23893ec Mon Sep 17 00:00:00 2001
From: Maohua Yang <maohuay@hotmail.com>
Date: Tue, 20 Jun 2023 11:20:42 +0800
Subject: [PATCH] fix: scan bug (#36)

* fix: scan bug

* version 0.1.5
---
 unigbsa/scanparas/scan.py | 2 +-
 unigbsa/version.py        | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/unigbsa/scanparas/scan.py b/unigbsa/scanparas/scan.py
index 91f6de3..1c02ffe 100644
--- a/unigbsa/scanparas/scan.py
+++ b/unigbsa/scanparas/scan.py
@@ -137,7 +137,7 @@ def calc_R2(expfile, gbsa):
     else:
         GBSA = gbsa
     df = pd.merge(exp, GBSA, on='ligandName')
-    R  = df.corr().loc['TOTAL', 'dG_exp']
+    R  = df[['TOTAL', 'dG_exp']].corr().loc['TOTAL', 'dG_exp']
     return R, R**2
 
 def iter_paras(args) -> None:
diff --git a/unigbsa/version.py b/unigbsa/version.py
index d79541b..182e8f5 100644
--- a/unigbsa/version.py
+++ b/unigbsa/version.py
@@ -1,2 +1,2 @@
-__version__="0.1.4"
+__version__="0.1.5"