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

[Peter Murray-R. <pm...@ca...>]

At 11:02 29/03/2004 +0200, Joerg K. Wegner wrote:
>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.

Assuming this is (a) the only Open Java code for tautomers and (b) mirrors 
an accepted practice (e.g. SMARTS) I would favour this.

P.


>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
>--
>Never mistake motion for action.
>                                     (E. Hemingway)
>
>Never mistake action for meaningful action.
>                                (Hugo Kubinyi,2004)
>
>
>
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Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069