MN.TAUTOMER - Enumeration of Tautomers
TAUTOMER enumerates tautomeric states of a chemical compound.
Features & Functionality
| Features | Description |
|---|---|
| input file format | SDFile |
| output file format | SDFile |
| enumeration | enumerates all possible tautomers based on a set of transformation rules output of
|
| types of tautomerism | more than 20 rules describing tautomerism of chemical compounds, among them are:
|
| 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) |
User Interface
- Command line interface supporting batch mode
- Component for Accelrys Pipeline Pilot
System Requirements
- 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
Example
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:
Additional Info
Downloadable PDFs
Online Demonstration
TAUTOMER can be tested free of charge online.
Evaluation Version
A demo version is available on request free of charge. Please register yourself for our download area.
