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| Enumerating Stereoisomers & Tautomers |
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Stereoisomers and tautomers have
the same molecular graph (excluding bonds to hydrogen
atoms) and the same molecular formula. Stereoisomers refer
to compounds that differ only by the spatial arrangement
of their atoms whereas tautomers are interchangeable forms
involving the displacement of hydrogen atoms and electrons.
Stereoisomers are important when modeling the bioselectivity
of ligands to stereo-specific enzymes, optical properties
of compounds, chromatographic selectivity and chemical
reactions. Tautomeric forms need to be considered when
modeling the chemical reactivity of a compound as well
as its biological activity. |
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Stereoisomer
Enumerator |
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 STERGEN
automatically identifies stereocenters and enumerates
all possible combinations of stereoisomers. This application
has been optimized for speed and can be used to process
large datasets of chemical structures. |
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Tautomer Enumerator |
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| TAUTOMER
enumerates all tautomeric forms of a compound. TAUTOMER
can be restrained to generate only one tautomer, the proposed
form being assumed to be one of the most prevalent in
solution. |
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