[Jmol-users] Re: file format specs and molecule databases

[Rzepa, H. <h....@im...>]

>> 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 Its no doubt out of date now, but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)