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)
|
