From f8ba6a7b38ae270cd12f03d327cdd09a22630de4 Mon Sep 17 00:00:00 2001 From: pw0908 Date: Sat, 31 Aug 2024 07:35:50 -0700 Subject: [PATCH] Update SMARTS definitions for UNIFAC (address Group assignment failing for 1,3,5-trioxane and incorrect (when compared to literature) for 1,3-dioxane; also different for 2-MeTHF #14) --- src/database/UNIFAC.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/database/UNIFAC.jl b/src/database/UNIFAC.jl index bed8005..e5fbdb0 100644 --- 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"),