Update SMARTS definitions for UNIFAC (address Group assignment failin…

…g for 1,3,5-trioxane and incorrect (when compared to literature) for 1,3-dioxane; also different for 2-MeTHF #14)
ClapeyronThermo · Aug 31, 2024 · f8ba6a7 · f8ba6a7
1 parent 8b80e71
commit f8ba6a7
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/src/database/UNIFAC.jl b/src/database/UNIFAC.jl
@@ -24,7 +24,7 @@ GCPair(raw"[cX3;H0]","AC"),
 GCPair(raw"[cX3;H0][CX4;H3]","ACCH3"),
 GCPair(raw"[cX3;H0][CX4;H2]","ACCH2"),
 GCPair(raw"[cX3;H0][CX4;H1]","ACCH"),
-GCPair(raw"[CX4;H2;R][OX2;R][CX4;H2;R]","THF"),
+GCPair(raw"[CX4;H2;R;$(C(C)OCC)][OX2;R][CX4;H2;R]","THF"),
 GCPair(raw"[CX4;H3][NX3;H2]","CH3NH2"),
 GCPair(raw"[CX4;H2][NX3;H2]","CH2NH2"),
 GCPair(raw"[CX4;H1][NX3;H2]","CHNH2"),
@@ -80,8 +80,8 @@ GCPair(raw"[CH1;R]","CY-CH"),
 GCPair(raw"[CH0;R]","CY-C"),
 GCPair(raw"[OH1;$([OH1][CX4H1])]","OH(S)"),
 GCPair(raw"[OH1;$([OH1][CX4H0])]","OH(T)"),
-GCPair(raw"[CX4H2;R][OX2;R]","CY-CH2O"),
-GCPair(raw"[CX4H2;R][OX2;R]","TRIOXAN"),
+GCPair(raw"[CX4H2;R][OX2;R;$(O(CC)C)]","CY-CH2O"),
+GCPair(raw"[CX4H2;R][OX2;R;$(O(C)C)]","TRIOXAN"),
 GCPair(raw"[CX4H0][NH2]","CNH2"),
 GCPair(raw"[OX1H0]=[C;R][NX3H0;R][CH3]","NMP"),
 GCPair(raw"[OX1H0]=[CH0X3;R][H0;R][CH2]","NEP"),