From: Joerg K. W. <we...@in...> - 2004-07-07 15:41:07
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Hi all, I've added dummy atom support for MDL-SDF import to CVS. The hashed kernel ID has changed from '715333816' to '-2141483117' So please: 'Don't panic' This will not change your descriptor calculation results, because the changes affects only the 'dummy' atoms. - joelib/src/joelib/io/MDLSD.java Added dummy atom support for 'Du' entries. - joelib/src/joelib/data/plain/types.txt Internal representation of dummy atoms changed from 'X' to 'Xx'. Now we are conform with joelib/src/joelib/data/plain/element.txt See also: joelib/kernel.txt for details and detailed ID changes. FINALLY, you can treat all desriptor calculations with the kernel ID's '715333816' and '-2141483117' as equivalent, because nothing relevant has changed in the chemical representation. 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) |