From: Joerg K. W. <we...@in...> - 2004-03-29 09:01:28
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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 -- Never mistake motion for action. (E. Hemingway) Never mistake action for meaningful action. (Hugo Kubinyi,2004) |