[Joelib-help] rotamers or tautomers for next release ?

[Joerg K. W. <we...@in...>]

Hi all,

which features do you prefer for the next JOELib release ?

Voting:
1. Tautomers
  - Based on SMARTS Transformation rules, analogue to pH
    correction module in JOELib, just use combinatorial
    generation and not only one rule.
    So this is analogue to other approaches, like
    Agent2 (no SMARTS?, hard coded?), Docking programs,
    Daylight, CACTVS
  - BTW, i would be happy if you can submit requested
    tautomer patterns in SMARTS notation.

2. Rotamers
  - Porting the OELib rotamer generation to Java,
    60-75% already finished.


No voting:
A. MCS based pharmacophore detection is finished and
    will be probably published in quartal 4 of this year.

Kind regards, Joerg

-- 
Dipl. Chem. Joerg K. Wegner
Center of Bioinformatics Tuebingen (ZBIT)
Department of Computer Architecture
Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
Phone: (+49/0) 7071 29 78970
Fax: (+49/0) 7071 29 5091
E-Mail: mailto:we...@in...
WWW:    http://www-ra.informatik.uni-tuebingen.de
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