Merge pull request #63 from bslakman/master

Added solvation thermo groups for CtOt and OtCt.

This makes the solvent effects for carbon monoxide, `+C#O-`, into that for `[CH2]=O`. 
Which it might not be like, but there are no Platts' groups for CO. 

Hopefully we can find some Abraham parameters to put in the library.
But at least this should stop it crashing.

Author: rwest

input/solvation/groups/abraham.py

@@ -280,6 +280,28 @@
 """,
 )
 
+entry(
+    index = 10,
+    label = "CtOt",
+    group = 
+"""
+1 * Ct u0 {2,T}
+2   Ot u0 {1,T}
+""",
+    solute = SoluteData(
+        S = -0.085,
+        B = 0.019,
+        E = -0.045,
+        L = 0.244,
+        A = 0,
+    ),
+    shortDesc = u"""Fake value for C#O that corresponds to its resonance isomer""",
+    longDesc = 
+u"""
+
+""",
+)
+
 entry(
     index = 57,
     label = "Cdd",
@@ -393,7 +415,7 @@
     label = "O",
     group = 
 """
-1 * [Os,Od] u0
+1 * [Os,Od,Ot] u0
 """,
     solute = None,
     shortDesc = u"""""",
@@ -484,6 +506,28 @@
 """,
 )
 
+entry(
+    index = 30,
+    label = "OtCt",
+    group = 
+"""
+1 * Ot u0 {2,T}
+2   Ct u0 {1,T}
+""",
+    solute = SoluteData(
+        S = 0.37,
+        B = 0.334,
+        E = -0.041,
+        L = 0.495,
+        A = 0,
+    ),
+    shortDesc = u"""Fake value for C#O that corresponds to resonance isomer""",
+    longDesc = 
+u"""
+
+""",
+)
+
 entry(
     index = -8,
     label = "N",
@@ -1117,6 +1161,7 @@
             L4: CdsH
             L4: Cds-noH
         L3: Ct
+            L4: CtOt
         L3: Cdd
         L3: Cb
             L4: Cb-noH
@@ -1127,6 +1172,7 @@
             L4: OssH
             L4: Oss-noncyclic
         L3: Od
+        L3: OtCt
     L2: N
         L3: N3s
             L4: NO2