>> 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.
Most of these legacy formats are either undocumented (I am not aware of any "formal" paper on eg XYZ) or originate in proprietary commercial formats. Thus MDL have produced a comprehensive specification of the Molfile and other variants. Its at http://www.mdli.com/index.jsp but you have to login to get at it, and this means a registration process. I belive Tripos, etc etc all have equivalent specification, although they can be very difficult to find on their sites. I did once attempt to collect what I could find (in 1995 as part of the chemime project). Its no doubt out of date now, but might still be useful http://www.ch.ic.ac.uk/chemime/chemime2.html Any volunteers to update this last? -- Henry Rzepa. Imperial College, Chemistry Dept. +44 0778 626 8220 +44 020 7594 5804 (Fax) ------------------------------------------------------- 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
