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cleaner patch for Fe atomtype data added
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Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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@asad @egonw
asad authored and egonw committed Aug 21, 2011
1 parent da8d3d0 commit b92b8b1
Showing 1 changed file with 78 additions and 0 deletions.
78 changes: 78 additions & 0 deletions src/main/org/openscience/cdk/dict/data/cdk-atom-types.owl
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Expand Up @@ -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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