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another improvement connected to sf.net issue 252

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This commit is contained in:
Greg Landrum
2012-09-23 16:03:23 +00:00
parent b96cff10e8
commit df7d6e7315
4 changed files with 74 additions and 8 deletions
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6
Data/Crippen.txt
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@@ -12,9 +12,9 @@ C1 [CH2](C)C 0.1441 2.503
C2 [CH](C)(C)C 0 2.433
C2 [C](C)(C)(C)C 0 2.433
C3 [CH3][N,O,P,S,F,Cl,Br,I] -0.2035 2.753
C3 [CH2X4][N,O,P,S,F,Cl,Br,I] -0.2035 2.753
C4 [CH1X4][N,O,P,S,F,Cl,Br,I] -0.2051 2.731
C4 [CH0X4][N,O,P,S,F,Cl,Br,I] -0.2051 2.731
C3 [CH2X4]([N,O,P,S,F,Cl,Br,I])[A] -0.2035 2.753
C4 [CH1X4]([N,O,P,S,F,Cl,Br,I])([A])[A] -0.2051 2.731
C4 [CH0X4]([N,O,P,S,F,Cl,Br,I])([A])([A])[A] -0.2051 2.731
C5 [C]=[!C;A;!#1] -0.2783 5.007
C6 [CH2]=C 0.1551 3.513
C6 [CH1](=C)A 0.1551 3.513