Hello, I think I can help you. The xyz file format is quite easy: 1 line: No of atoms 2 line: header all other lines: <atom symbol> <x> <y> <z>
The MOL and SD file format descriptions can be found on the MDL home page. You have to search for the CTFile Formats (http://www.mdl.com/solutions/solutions_for/research_scientist/ see the last point on the page). It is also part of the ISIS documentation. NCI Database. I have worked on the Enhanced NCI database. If you have more questions about it, fell free to ask me. Bye Frank Dr. Frank Oellien Intervet Innovation GmbH | Akzo Nobel DrugDiscovery / BioChemInformatics Zur Propstei 55270 Schwabenheim Tel.: +49 (0)6130-948-365 Fax: +49 (0)6130-948-517 <Due to massive spaming there is no direct link to my email address. The format of my email is [EMAIL PROTECTED]> -----Original Message----- From: Miguel [mailto:[EMAIL PROTECTED] Sent: Dienstag, 16. September 2003 09:00 To: [EMAIL PROTECTED] Cc: [EMAIL PROTECTED] Subject: [Jmol-users] Re: file format specs and molecule databases > Where can I find the specs for the different molecular file formats > (XYZ, MOL, etc.)? Hmmm ... I am not the file format person, so I don't really know ... I was asking the same question a few months ago. Perhaps someone else can give us a reference to a comprehensive list. And if we come up with a good list then we can publish it on the Jmol web pages. > I know the Brooklyn protein databank, but I'm looking for smaller > molecules (vitamins, pharmaceuticals, ...). > Do you know any free databases focused on models of small molecules on > the WWW? I recently became aware of a large database maintained by the US National Cancer Institute. http://cactus.nci.nih.gov They claim to have over 250K compounds. I have not spent a lot of time there. If you use it, let us know what you think. Miguel ------------------------------------------------------- This sf.net email is sponsored by:ThinkGeek Welcome to geek heaven. http://thinkgeek.com/sf _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users -------------------------------------- This message, including attachments, is confidential and may be privileged. If you are not an intended recipient, please notify the sender then delete and destroy the original message and all copies. You should not copy, forward and/or disclose this message, in whole or in part, without permission of the sender. -------------------------------------- ------------------------------------------------------- This sf.net email is sponsored by:ThinkGeek Welcome to geek heaven. http://thinkgeek.com/sf _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
