Fix spurious radicals (spinMultiplicity=2)

OpenChemistry · Dec 17, 2016 · 34e0eba · 34e0eba
1 parent 8161ad2
commit 34e0eba
Show file tree

Hide file tree

Showing 3 changed files with 7 additions and 7 deletions.
diff --git a/cyclic_alkanes/adamantane.cml b/cyclic_alkanes/adamantane.cml
@@ -1,12 +1,12 @@
-<molecule spinMultiplicity="3">
+<molecule">
  <atomArray>
   <atom id="a1" elementType="C" x3="0.979657" y3="0.086163" z3="0.459697"/>
   <atom id="a2" elementType="C" x3="0.504989" y3="-0.962234" z3="-0.575075"/>
   <atom id="a3" elementType="C" x3="-0.789299" y3="-0.482897" z3="-1.274978"/>
   <atom id="a4" elementType="H" x3="1.290995" y3="-1.131869" z3="-1.321080"/>
   <atom id="a5" elementType="H" x3="0.323967" y3="-1.921771" z3="-0.075485"/>
   <atom id="a6" elementType="C" x3="-1.889189" y3="-0.255064" z3="-0.213372"/>
-  <atom id="a7" elementType="C" spinMultiplicity="2" x3="-1.359079" y3="0.782393" z3="0.753424"/>
+  <atom id="a7" elementType="C" x3="-1.359079" y3="0.782393" z3="0.753424"/>
   <atom id="a8" elementType="H" x3="-2.818331" y3="0.091927" z3="-0.680893"/>
   <atom id="a9" elementType="H" x3="-2.117534" y3="-1.186649" z3="0.316743"/>
   <atom id="a10" elementType="C" x3="-0.136166" y3="0.305120" z3="1.511639"/>
@@ -20,7 +20,7 @@
   <atom id="a18" elementType="H" x3="0.266210" y3="0.719641" z3="-2.757066"/>
   <atom id="a19" elementType="H" x3="-1.411020" y3="1.204938" z3="-2.505490"/>
   <atom id="a20" elementType="H" x3="0.130251" y3="2.878123" z3="-1.462258"/>
-  <atom id="a21" elementType="C" spinMultiplicity="2" x3="-1.113274" y3="2.071953" z3="0.104830"/>
+  <atom id="a21" elementType="C" x3="-1.113274" y3="2.071953" z3="0.104830"/>
   <atom id="a22" elementType="H" x3="1.610920" y3="2.173954" z3="0.437466"/>
   <atom id="a23" elementType="H" x3="2.042596" y3="1.285114" z3="-1.024148"/>
   <atom id="a24" elementType="H" x3="-1.092194" y3="2.956398" z3="0.736061"/>

diff --git a/cyclic_sugars/alpha-D-galacturonopyranose.cml b/cyclic_sugars/alpha-D-galacturonopyranose.cml
@@ -1,5 +1,5 @@
 <?xml version="1.0"?>
-<molecule xmlns="http://www.xml-cml.org/schema" id="alpha-D-galacturonopyranose.out" spinMultiplicity="2">
+<molecule xmlns="http://www.xml-cml.org/schema" id="alpha-D-galacturonopyranose.out">
  <atomArray>
   <atom id="a1" elementType="C" x3="-1.077000" y3="0.354000" z3="-1.019000"/>
   <atom id="a2" elementType="C" x3="-1.586000" y3="-0.385000" z3="0.232000"/>
@@ -9,7 +9,7 @@
   <atom id="a6" elementType="O" x3="1.043000" y3="-1.863000" z3="0.789000"/>
   <atom id="a7" elementType="C" x3="1.179000" y3="0.285000" z3="-0.321000"/>
   <atom id="a8" elementType="C" x3="2.585000" y3="-0.044000" z3="-0.760000"/>
-  <atom id="a9" elementType="O" spinMultiplicity="2" x3="3.420000" y3="0.842000" z3="-0.845000"/>
+  <atom id="a9" elementType="O" x3="3.420000" y3="0.842000" z3="-0.845000"/>
   <atom id="a10" elementType="O" x3="2.900000" y3="-1.242000" z3="-1.041000"/>
   <atom id="a11" elementType="O" x3="0.254000" y3="-0.041000" z3="-1.362000"/>
   <atom id="a12" elementType="O" x3="-2.865000" y3="0.138000" z3="0.599000"/>

diff --git a/cyclic_sugars/alpha-D-glucuronopyranose.cml b/cyclic_sugars/alpha-D-glucuronopyranose.cml
@@ -1,5 +1,5 @@
 <?xml version="1.0"?>
-<molecule xmlns="http://www.xml-cml.org/schema" id="alpha-D-glucuronopyranose.out" spinMultiplicity="2">
+<molecule xmlns="http://www.xml-cml.org/schema" id="alpha-D-glucuronopyranose.out">
  <atomArray>
   <atom id="a1" elementType="C" x3="-1.051000" y3="1.553000" z3="-0.338000"/>
   <atom id="a2" elementType="C" x3="-1.560000" y3="0.290000" z3="-1.057000"/>
@@ -8,7 +8,7 @@
   <atom id="a5" elementType="C" x3="0.875000" y3="-0.465000" z3="-1.119000"/>
   <atom id="a6" elementType="C" x3="1.204000" y3="0.854000" z3="-0.396000"/>
   <atom id="a7" elementType="C" x3="2.611000" y3="1.288000" z3="-0.731000"/>
-  <atom id="a8" elementType="O" spinMultiplicity="2" x3="3.446000" y3="1.387000" z3="0.153000"/>
+  <atom id="a8" elementType="O" x3="3.446000" y3="1.387000" z3="0.153000"/>
   <atom id="a9" elementType="O" x3="2.925000" y3="1.549000" z3="-1.933000"/>
   <atom id="a10" elementType="O" x3="0.280000" y3="1.890000" z3="-0.738000"/>
   <atom id="a11" elementType="O" x3="1.751000" y3="-1.492000" z3="-0.645000"/>