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Update descriptor algorithms ontology.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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1 parent fcd9050 commit f0df4ea7ac3835e517745e68ad772a4ae9a582cc @johnmay johnmay committed with egonw Apr 7, 2014
@@ -177,6 +177,10 @@
<rdfs:label>Federico Marighetti</rdfs:label>
</Contributor>
+ <Contributor rdf:ID="ac">
+ <rdfs:label>Alex Clark</rdfs:label>
+ </Contributor>
+
<!-- the facts: Categories -->
<Category rdf:ID="descriptorCategories">
@@ -2593,6 +2597,30 @@
<isClassifiedAs rdf:resource="#topologicalDescriptor"/>
<isClassifiedAs rdf:resource="#molecularDescriptor"/>
</Descriptor>
+
+ <Descriptor rdf:ID="smallRings">
+ <rdfs:label>Small Ring Descriptor</rdfs:label>
+ <dc:contributor rdf:resource="#ac"/>
+ <dc:date>2014-01-19</dc:date>
+ <definition rdf:parseType='Literal'>
+ An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.
+ </definition>
+ <isClassifiedAs rdf:resource="#topologicalDescriptor"/>
+ <isClassifiedAs rdf:resource="#molecularDescriptor"/>
+ </Descriptor>
+
+ <Descriptor rdf:ID="fractionalPSA">
+ <rdfs:label>Fractional PSA Descriptor</rdfs:label>
+ <dc:contributor rdf:resource="#ac"/>
+ <dc:date>2014-01-19</dc:date>
+ <definition rdf:parseType='Literal'>
+ Polar surface area expressed as a ratio to molecular size. Calculates <b>tpsaEfficiency</b>, which is
+ to TPSADescriptor/ molecular weight, in units of square Angstroms per Dalton.
+ </definition>
+ <isClassifiedAs rdf:resource="#topologicalDescriptor"/>
+ <isClassifiedAs rdf:resource="#electronicDescriptor"/>
+ <isClassifiedAs rdf:resource="#molecularDescriptor"/>
+ </Descriptor>
<Descriptor rdf:ID="ip">
<rdfs:label>Ionization Potential</rdfs:label>

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