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Advanced options
The advanced search options modify structure search behavior. Here can be set stereochemoistry, atom matching,
tautomer, and vague bond properties.
Chemical Terms
Chemical Terms is a chemistry language which allows users to formulate complex chemical questions, expressions and
rules including property predictions, functional group recognition, isomer enumeration, conformer selection, ring
and distance based topological functions, and other electronical, steric and structural functions.
Stereochemistry
This search option specifies how stereochemistry should be evaluated:
- On: When the query does not contain stereo information, the hits will include results both with and without stereo
information. Otherwise, the stereo information is taken into account during the search.
- Exact: All stereo information is tested for equality, meaning that a non-stereo query only matches non-stereo targets.
- Off: All stereo information is ignored.
- Diastereomers: Retrieves stereoisomers where tetrahedral stereo information is present on the same stereo centers, but
their configuration (parity) is arbitrary.
Atom matching
These search options specify how different atomic properties should be evaluated. Each of them has three settings.
In the following the charge option is described, but all others of these options work the same way. By default, an
uncharged atom matches both charged and uncharged atoms and a charged atom only matches charged ones. In exact
charge mode, an uncharged atom only matches the uncharged atoms and a charged atom only charged ones. In ignore
charge mode, the charge is not checked during searching.
Tautomer
Tautomers are organic compounds that are interconvertible by tautomerization. Tautomerization reaction results in
the formal migration of a hydrogen atom or proton, accompanied by a switch of a single bond and adjacent double
bond. Commonly, the catalysts of these reactions are acids or bases. In solution a chemical equilibrium of the
tautomers will be reached. Some types of tautomers: ketone-enol, amid-imidic acid, lactam-lactim, enamine-imine.
Vague bond
These search options allow to choose between several levels of strictness in matching bond types, especially
regarding aromaticity. The higher the level is, the more tolerant the bond matching becomes.
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