Egon Willighagen
This dictionary is describes data features present in molecular data which affect the applicability of chemoinformatics algorithms.
[Data Features] [Bibliography] [Final Notes]
Description
Feature that for one or more atoms coordinates are given that are used in 2D
diagrams that give a (human) impression on the molecular structure.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
Description
Feature that for one or more atoms coordinates are given for a 3D geometries for the molecular structure.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
Description
Feature where for one or more atoms an explicit isotope numbers are given.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
Description
Feature where for one or more atoms an explicit mass numbers are given.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
Description
Representation in which atoms are represented by objects and
bonds as sets of objects, effectively allowing a bond to be distributed
over more than two atoms.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
Description
Impression of electronic distribution where for one or more atoms
charges are given and localized as integers on atomic nuclei.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
Description
Feature that for one or more atoms coordinates are given used in 3D geometries for the
molecular structure inside a unit cell representation of a crystal structure.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
Description
Representation in which atoms are represented by graph nodes and
bonds by graph edges. Consequently, bonds are always localized
between two atoms.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
Description
Impression of electronic localisation in a molecular structure, where
for one or more atoms these charges are located on atomic nuclei.
Contributed by: Egon Willighagen . Created on: 2005-06-26.
This dictionary [$Revision: 169 $] was last modified by [$Author: egonw $] on [$Date: 2005-10-07 07:03:38 +0200 (Fri, 07 Oct 2005) $]. The OWL source can be found in SVN
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.