From: <raj...@us...> - 2007-09-19 12:49:53
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Revision: 8953 http://cdk.svn.sourceforge.net/cdk/?rev=8953&view=rev Author: rajarshi Date: 2007-09-19 05:49:10 -0700 (Wed, 19 Sep 2007) Log Message: ----------- When back to the version with all desc even though the CDK does nt implement them Modified Paths: -------------- trunk/cdk/src/org/openscience/cdk/dict/data/descriptor-algorithms.owl Modified: trunk/cdk/src/org/openscience/cdk/dict/data/descriptor-algorithms.owl =================================================================== --- trunk/cdk/src/org/openscience/cdk/dict/data/descriptor-algorithms.owl 2007-09-18 19:42:49 UTC (rev 8952) +++ trunk/cdk/src/org/openscience/cdk/dict/data/descriptor-algorithms.owl 2007-09-19 12:49:10 UTC (rev 8953) @@ -451,7 +451,557 @@ <isClassifiedAs rdf:resource="#molecularDescriptor"/> </Descriptor> + <Descriptor rdf:ID="chi1v"> + <rdfs:label>Valence connectivity index (order 1)</rdfs:label> + <dc:contributor rdf:resource="#mf"/> + <dc:date>2004-11-26</dc:date> + <definition> + Descriptor that calculates atomic valence connectivity index (order 1). + </definition> + <description> + Let + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>=</mo> + <mrow> + <mfrac> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mrow> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>z</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mrow> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mi>1</mi> + <mo>)</mo> + </mrow> + </mfrac> + </mrow> + </mrow> + , + where + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>p</mi> + <mi>i</mi> + </msub> + </mrow> + is the numbers of valence electrons of atom i, + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + is the number of hydrogens bonded to atom i, and + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>z</mi> + <mi>i</mi> + </msub> + </mrow> + is the atomic number of atom i. + Valence connectivity is calculated as the sum of + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mfrac> + <mi>1</mi> + <mrow> + <msup> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mrow> + <msub> + <mi>v</mi> + <mi>j</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mi>0.5</mi> + </msup> + </mrow> + </mfrac> + </mrow> + over all bonds between heavy atoms i and j. + </description> + <isClassifiedAs rdf:resource="#topologicalDescriptor"/> + <isClassifiedAs rdf:resource="#molecularDescriptor"/> + </Descriptor> + + <Descriptor rdf:ID="chi1vC"> + <rdfs:label>Valence carbon connectivity index (order 1)</rdfs:label> + <dc:contributor rdf:resource="#mf"/> + <dc:date>2004-11-26</dc:date> + <definition> + Descriptor that calculates carbon valence connectivity index (order 1). + </definition> + <description> + Let + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>=</mo> + <mrow> + <mfrac> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mrow> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>z</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mrow> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mi>1</mi> + <mo>)</mo> + </mrow> + </mfrac> + </mrow> + </mrow> + , + where + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>p</mi> + <mi>i</mi> + </msub> + </mrow> + is the numbers of valence electrons of atom i, + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + is the number of hydrogens bonded to atom i, and + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>z</mi> + <mi>i</mi> + </msub> + </mrow> + is the atomic number of atom i. + While the valence connectivity is calculated as the sum of + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mfrac> + <mi>1</mi> + <mrow> + <msup> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mrow> + <msub> + <mi>v</mi> + <mi>j</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mi>0.5</mi> + </msup> + </mrow> + </mfrac> + </mrow> + over all bonds between heavy atoms i and j, the carbon valence + connectivity index takes into account only bonds between carbon atoms. + </description> + <isClassifiedAs rdf:resource="#topologicalDescriptor"/> + <isClassifiedAs rdf:resource="#molecularDescriptor"/> + </Descriptor> + + <Descriptor rdf:ID="chi0v"> + <rdfs:label>Valence connectivity index (order 0)</rdfs:label> + <dc:contributor rdf:resource="#mf"/> + <dc:date>2004-11-26</dc:date> + <definition> + Descriptor that calculates atomic valence connectivity index (order 0). + </definition> + <description> + Let + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>=</mo> + <mrow> + <mfrac> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mrow> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>z</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mrow> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mi>1</mi> + <mo>)</mo> + </mrow> + </mfrac> + </mrow> + </mrow> + , + where + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>p</mi> + <mi>i</mi> + </msub> + </mrow> + is the numbers of valence electrons of atom i, + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + is the number of hydrogens bonded to atom i, and + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>z</mi> + <mi>i</mi> + </msub> + </mrow> + is the atomic number of atom i. + Valence connectivity is calculated as the sum of + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mfrac> + <mi>1</mi> + <mrow> + <msup> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mi>0.5</mi> + </msup> + </mrow> + </mfrac> + </mrow> + over all heavy atoms i with + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + greather than 0. + </description> + <isClassifiedAs rdf:resource="#topologicalDescriptor"/> + <isClassifiedAs rdf:resource="#molecularDescriptor"/> + </Descriptor> + + <Descriptor rdf:ID="chi0vC"> + <rdfs:label>Valence carbon connectivity index (order 0)</rdfs:label> + <dc:contributor rdf:resource="#mf"/> + <dc:date>2004-11-26</dc:date> + <definition> + Descriptor that calculates carbon valence connectivity index (order 0). + </definition> + <description> + Let + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>=</mo> + <mrow> + <mfrac> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mrow> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>z</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mrow> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>-</mo> + <mi>1</mi> + <mo>)</mo> + </mrow> + </mfrac> + </mrow> + </mrow> + , + where + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>p</mi> + <mi>i</mi> + </msub> + </mrow> + is the numbers of valence electrons of atom i, + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>h</mi> + <mi>i</mi> + </msub> + </mrow> + is the number of hydrogens bonded to atom i, and + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>z</mi> + <mi>i</mi> + </msub> + </mrow> + is the atomic number of atom i. + While the atomic valence connectivity is calculated as the sum of + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mfrac> + <mi>1</mi> + <mrow> + <msup> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mi>0.5</mi> + </msup> + </mrow> + </mfrac> + </mrow> + over all heavy atoms i with + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + greather than 0, + the carbon valence connectivity index takes into account only carbon atoms with + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <msub> + <mi>v</mi> + <mi>i</mi> + </msub> + </mrow> + greather than 0. + </description> + <isClassifiedAs rdf:resource="#topologicalDescriptor"/> + <isClassifiedAs rdf:resource="#molecularDescriptor"/> + </Descriptor> + + <Descriptor rdf:ID="chi0C"> + <rdfs:label>Carbon connectivity index (order 0)</rdfs:label> + <annotation> + <documentation> + <dc:contributor rdf:resourrce="#mf"/> + <dc:date>2004-11-26</dc:date> + </documentation> + </annotation> + <definition> + Descriptor that calculates the carbon connectivity index (order 0). + </definition> + <description> + While the atomic connectivity is calculated as the sum of + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mfrac> + <mi>1</mi> + <mrow> + <msup> + <msub> + <mi>d</mi> + <mi>i</mi> + </msub> + <mi>0.5</mi> + </msup> + </mrow> + </mfrac> + </mrow> + over all heavy atoms i with degree greather than zero, carbon connectivity index + takes into account only carbon atoms with degree greather than zero. + </description> + <!-- relatedEntry type="qsar-descriptors-metadata:isAModificationOf" href="chi0"/ --> + <isClassifiedAs rdf:resource="#topologicalDescriptor"/> + <isClassifiedAs rdf:resource="#molecularDescriptor"/> + </Descriptor> + + + <Descriptor rdf:ID="chi1C"> + <rdfs:label>Carbon connectivity index (order 1)</rdfs:label> + <annotation> + <documentation> + <dc:contributor rdf:resourrce="#mf"/> + <dc:date>2004-11-26</dc:date> + </documentation> + </annotation> + <definition> + Descriptor that calculates carbon connectivity index (order 1). + </definition> + <description> + While the atomic connectivity is calculated as the sum of + <mrow xmlns="http://www.w3.org/1998/Math/MathML"> + <mfrac> + <mi>1</mi> + <mrow> + <msup> + <mrow> + <mo>(</mo> + <mrow> + <msub> + <mi>d</mi> + <mi>i</mi> + </msub> + </mrow> + <mrow> + <msub> + <mi>d</mi> + <mi>j</mi> + </msub> + </mrow> + <mo>)</mo> + </mrow> + <mi>0.5</mi> + </msup> + </mrow> + </mfrac> + </mrow> + over all bonds between heavy atoms i and j, the carbon connectivity index + takes into account only bonds between carbon atoms. + </description> + <!-- relatedEntry type="qsar-descriptors-metadata:isAModificationOf" href="chi1"/ --> + <isClassifiedAs rdf:resource="#topologicalDescriptor"/> + <isClassifiedAs rdf:resource="#molecularDescriptor"/> + </Descriptor> + <Descriptor rdf:ID="distanceToAtom"> <rdfs:label>Distance to Atom</rdfs:label> <annotation> This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |