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cleaner patch for Fe atomtype data added

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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1 parent da8d3d0 commit b92b8b1595a1d54dae8058f99d6714382b3e30e9 @asad asad committed with egonw Aug 21, 2011
Showing with 78 additions and 0 deletions.
  1. +78 −0 src/main/org/openscience/cdk/dict/data/cdk-atom-types.owl
@@ -1284,6 +1284,84 @@
<at:piBondCount>0</at:piBondCount>
</at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.metallic">
+ <at:formalCharge>0</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>0</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.4">
+ <at:formalCharge>0</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>4</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.plus">
+ <at:formalCharge>1</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>2</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.3minus">
+ <at:formalCharge>-3</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>6</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.4minus">
+ <at:formalCharge>-4</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>6</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.5">
+ <at:formalCharge>0</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>5</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.6">
+ <at:formalCharge>0</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>6</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.2minus">
+ <at:formalCharge>-2</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>6</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.3plus">
+ <at:formalCharge>3</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>0</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.3">
+ <at:formalCharge>0</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>3</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
+ <at:AtomType rdf:ID="Fe.2">
+ <at:formalCharge>0</at:formalCharge>
+ <at:hasElement rdf:resource="&elem;Fe"/>
+ <at:formalNeighbourCount>2</at:formalNeighbourCount>
+ <at:piBondCount>0</at:piBondCount>
+ </at:AtomType>
+
<at:AtomType rdf:ID="Pt.2plus">
<at:formalCharge>2</at:formalCharge>
<at:hasElement rdf:resource="&elem;Pt"/>

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