Hi :) Michael Engel <michael-engel@ma.dic.co.jp> wrote ...
Hello, Could someone please advice me:
1) on the format (SDF) of the molecules database from the Asinex website http://www.asinex.com/download.htm;
An SDF, or SDFile, or structure-data file, is a textfile containing a connection table (CT) and data on one or more compounds. Each CT is followed by one or more fields, each of which contains a header line (which represents the field in a database, e.g. meltingPoint), followed by the data stored in that field. There may be one or more data values on separate lines.
2) on an internet site which specializes or has a lot of info on chemical databases;
3) on an internet site which specializes or has a lot of info on formats for chemical drawings (CT, mol, mol2, etc. )
Have a look at http://www.mdli.com - click their Downloads link - you'll find an up-to-date (May 2001 - they have been updating it every 12-18 months or so) description of their textfile formats (.mol, .sdf, etc) in a downloadable PDF. You can also find a description of their fileformats in... Dalby, A., et al, Description of Several Chemical Structure File Formats Used by Computer Programs Developed by Molecular Design Ltd, J. Chem. Inf. Comp. Sci, 1992, 32, 244-255
Thank you very much in advance.
Michael
p.s. Has someone had already a look into these sdf files ? Do they only contain CT files ? I opened one 10MB zipped file which translated into a 137MB sdf file.
A 137MB SDFile on its own is pretty useless :) The purpose of this is, of course, to import into a real database format to make it useful. -- Cheers, >>> mailto:drew@thegibsons.demon.co.uk <<< >>> ICQ 392790 IRC Gibby <<< Drew ;^) >>> http://www.thegibsons.demon.co.uk <<< chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)