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| TAUTOMER |
| Enumeration of tautomers. |
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Features |
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| Features |
Description |
| input
file format |
SDFile |
| output
file format |
SDFile |
| enumeration |
enumerates all possible
tautomers based on a set of transformation rules
output of
- all tautomers
- the unique tautomer (one of the most probable)
- user defined number of tautomers
(N most probable tautomers)
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| speed and reliability |
processes a data set of 100,100 small
to medium-sized molecules in 11,886 sec on a 1.0 GHz workstation
(120 ms/cpd, 100% conversion rate) |
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User Interface
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| Command line interface supporting
batch mode |
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System Requirements |
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- Microsoft Windows NT/2000/XP
- SUSE Linux (Release 8/9/10, Kernel 2.4/2.6 for x86, 32/64bit)
- RedHat Linux (Release 8/9/Enterprise, Kernel 2.4/2.6 for x86, 32bit)
- Sun SPARC, Solaris 2.9 or higher
- Silicon Graphics, IRIX 6.5
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Example |
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TAUTOMER generates either all tautomers
of a input structure or only one, but unique tautomeric
form.
In the following example TAUTOMER generates all tautomers
of urate:
The output file consists of altogether 24 tautomers, six
of them are shown below.
The unique tautomeric form of urate is:
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Additional Info |
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Supported types of tautomerism:
- keto-enol and thioenol exchange
- imine exchange
- nonsubstitued heteroaromatic exchange
- hetero atom hydrogen exchange
- keten / inol exchange
- nitro form / aci form of nitro compounds
- nitroso / oxim exchange
- cyanuric acid, formamidinsulfon acid, hydrogen cyanide
Downloadable PDFs
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| A demo version is available on request.
Please register yourself for our .
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