Compound Search Mask
To retrieve compound related information in MGDCOM2001 you can use the
following search mask that contains all the search fields available as
well as structural formulas and their fragments. By default all search
terms are connected by means of the Boolean operator AND. However, the
OR and NOT operator can be alternatively applied.
This example retrieves all silicon containing compounds with at least three
carbon atoms, for which the C-C bond lengths are greater than 1.50 Angstroem.
The structures must be determined by means of microwave spectroscopy or gas
phase electron diffraction. Hereby, in the top line the absence of a structure fragment in the Java-based
structure editor is indicated by the label OFF.
On pressing the  icon, you would see the following hitlist.
Structural formulas or fragments can be drawn prior to the retrieval by pressing the  icon. An additional window with the Java-based
structure editor is opened.
This example shows a query which uses predefined variables (A) and
user-defined atom lists. The drawn structure is automatically
implemented in the search mask; then the label ON is displayed in the
first line.
The drawn structures can be retrieved in two modes:
- "Exact Structure Search" mode
- "Substructure Search" mode
In the first mode the given structure is retrieved in the same way as it
is drawn, i.e. no further substitution (execpt H) is allowed. The second
mode also includes all derivatives of the drawn compound.
Further options are:
- "Ignore Stereochemistry"
- "Use Stereochemistry"
The first mode, which is used by default, neglets stereochemical
descriptions in the structural formulas, whereas in the second mode
cyclic cis- and trans-isomers and /or (E)- and
(Z)-isomers with respect to C=C bonds are distinguished.
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Sorting of hitlists
