fix: scan bug (#36)

* fix: scan bug * version 0.1.5
dptech-corp · Jun 20, 2023 · 9e91b64 · 9e91b64
1 parent c4da604
commit 9e91b64
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diff --git 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
@@ -1,2 +1,2 @@
-__version__="0.1.4"
+__version__="0.1.5"