QSAR.sf.net Metadata Dictionary

Egon Willighagen

This dictionary describes terminology used in the qsar-descriptors [QSARDICT] dictionary. As further reading the Handbook of Molecular Descriptors is recommended [TOD2000] .

[Entries] [Bibliography] [Final Notes]

Entries

Atomic Descriptor (atomicDescriptor)

• Definition
  A descriptor that is a property of a single molecule in the molecule.

  Relations
  Is a: Descriptor Type
  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2004-12-08.

Constitutional Descriptor (constitutionalDescriptor)

• Definition
  Descriptor reflecting the molecular composition of a compound without connectivity and geometry information.

  Relations
  Is a: Descriptor Class
  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2005-02-07.

Descriptor Class (descriptorClass)

• Definition
  Class of descriptor.

  Relations
  Is a: Descriptor Classifier
  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2005-02-07.

Descriptor Classification (descriptorClassification)

• Definition
  Classification of the descriptor.

  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2004-12-08.

Descriptor Classifier (descriptorClassifier)

• Definition
  Concept that allows descriptors to be classified into groups.

  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2004-12-08.

Descriptor Type (descriptorType)

• Definition
  Type of descriptor.

  Relations
  Is a: Descriptor Classifier
  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2004-12-08.

Electronic Descriptor (electronicDescriptor)

• Definition
  Descriptor relating to the electronic distribution in a molecule.

  Relations
  Is a: Descriptor Class
  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2005-02-07.

Geometrical Descriptor (geometricalDescriptor)

• Definition
  Any descriptor derived from the three-dimensional structure of the molecule.

  Relations
  Is a: Descriptor Class
  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2005-02-07.

Is Modificated Into (isModificatedAs)

• Definition
  Indicates a relation between two descriptors of which the second is a modification of the first.

  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2004-12-08.

Is a (instanceOf)

• Definition
  Indicates that the entry is a instance of the linked entry.

  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2004-12-08.

Is a Modification Of (isAModificationOf)

• Definition
  Indicates a relation between two descriptors of which the first is a modification of the second.

  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2004-12-08.

Molecular Descriptor (molecularDescriptor)

• Definition
  A descriptor that is a property of the whole of the molecule. Example molecular descriptors include the molecular mass, the number of carbon atoms, and the polar surface size.

  Relations
  Is a: Descriptor Type
  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2004-12-08.

Topological Descriptor (topologicalDescriptor)

• Definition
  Descriptor reflecting the molecular connectivity without geometry information.

  Relations
  Is a: Descriptor Class
  Implementations
  Search implementations on Google.com

Contributed by: Egon Willighagen. Created on: 2005-02-07.

Bibliography

[QSARDICT] The QSAR.sf.net Project. QSAR Descriptor Dictionary, http://qsar.sourceforge.net/dicts/qsar-descriptors/index.xhtml.
[TOD2000] Todeschini, R. and Consonni, V.. Methods and Principles in Medicinal Chemistry, Handbook of Molecular Descriptors. Wiley-VCH. 2000,

Final Notes

This dictionary [$Revision: 1.9 $] was last modified by [$Author: egonw $] on [$Date: 2005/02/21 13:49:48 $]. The XML source can be found in CVS

Additions to this dictionary can be send to the QSAR project developers list (qsar-devel). If you find an error on this page, please post a bug report then on this page. In Category you can select the dictionary which contains the error.