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egonwrajarshi
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Added missing atom type properties for Ne, Mn.2plus, Fe.2plus, Al, Ni.2plus, Mg.2plus, K.metallic, K.plus (addresses #3355759)
Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
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src/main/org/openscience/cdk/dict/data/cdk-atom-types.owl

Lines changed: 20 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1134,6 +1134,8 @@
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<at:hasElement rdf:resource="&elem;K"/>
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<at:formalNeighbourCount>0</at:formalNeighbourCount>
11361136
<at:piBondCount>0</at:piBondCount>
1137+
<at:hybridization rdf:resource="&at;s"/>
1138+
<at:lonePairCount>0</at:lonePairCount>
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</at:AtomType>
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<at:AtomType rdf:ID="K.metallic">
@@ -1155,14 +1157,18 @@
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<at:hasElement rdf:resource="&elem;Ca"/>
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<at:formalNeighbourCount>0</at:formalNeighbourCount>
11571159
<at:piBondCount>0</at:piBondCount>
1158-
</at:AtomType>
1160+
<at:hybridization rdf:resource="&at;s"/>
1161+
<at:lonePairCount>0</at:lonePairCount>
1162+
</at:AtomType>
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<at:AtomType rdf:ID="Mg.2plus">
11611165
<at:formalCharge>2</at:formalCharge>
11621166
<at:hasElement rdf:resource="&elem;Mg"/>
11631167
<at:formalNeighbourCount>0</at:formalNeighbourCount>
11641168
<at:piBondCount>0</at:piBondCount>
1165-
</at:AtomType>
1169+
<at:hybridization rdf:resource="&at;s"/>
1170+
<at:lonePairCount>0</at:lonePairCount>
1171+
</at:AtomType>
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<at:AtomType rdf:ID="Ni.2plus">
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<at:formalCharge>2</at:formalCharge>
@@ -1183,13 +1189,17 @@
11831189
<at:hasElement rdf:resource="&elem;Al"/>
11841190
<at:formalNeighbourCount>0</at:formalNeighbourCount>
11851191
<at:piBondCount>0</at:piBondCount>
1186-
</at:AtomType>
1192+
<at:hybridization rdf:resource="&at;s"/>
1193+
<at:lonePairCount>0</at:lonePairCount>
1194+
</at:AtomType>
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11881196
<at:AtomType rdf:ID="Al">
11891197
<at:formalCharge>0</at:formalCharge>
11901198
<at:hasElement rdf:resource="&elem;Al"/>
11911199
<at:formalNeighbourCount>3</at:formalNeighbourCount>
11921200
<at:piBondCount>0</at:piBondCount>
1201+
<at:hybridization rdf:resource="&at;sp3"/>
1202+
<at:lonePairCount>0</at:lonePairCount>
11931203
</at:AtomType>
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11951205
<at:AtomType rdf:ID="Fe.2plus">
@@ -1310,7 +1320,9 @@
13101320
<at:hasElement rdf:resource="&elem;Zn"/>
13111321
<at:formalNeighbourCount>0</at:formalNeighbourCount>
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<at:piBondCount>0</at:piBondCount>
1313-
</at:AtomType>
1323+
<at:hybridization rdf:resource="&at;s"/>
1324+
<at:lonePairCount>0</at:lonePairCount>
1325+
</at:AtomType>
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13151327
<at:AtomType rdf:ID="Mn.2plus">
13161328
<at:formalCharge>2</at:formalCharge>
@@ -1324,6 +1336,8 @@
13241336
<at:hasElement rdf:resource="&elem;He"/>
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<at:formalNeighbourCount>0</at:formalNeighbourCount>
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<at:piBondCount>0</at:piBondCount>
1339+
<at:hybridization rdf:resource="&at;s"/>
1340+
<at:lonePairCount>1</at:lonePairCount>
13271341
</at:AtomType>
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<at:AtomType rdf:ID="Ne">
@@ -1338,6 +1352,8 @@
13381352
<at:hasElement rdf:resource="&elem;Ar"/>
13391353
<at:formalNeighbourCount>0</at:formalNeighbourCount>
13401354
<at:piBondCount>0</at:piBondCount>
1355+
<at:hybridization rdf:resource="&at;sp3"/>
1356+
<at:lonePairCount>4</at:lonePairCount>
13411357
</at:AtomType>
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13431359
<at:AtomType rdf:ID="Kr">

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