Re: [Cdk-devel] valid mol file?

[Andrew D. <da...@da...>]

On Sep 27, 2008, at 8:18 PM, Stefan Kuhn wrote:
> there are a few mol files in the test data, where there are just  
> single spaces
> between the columns, e. g. bug982782.mol. Is this a valid mol file?

The spec from MDL says:

The Atom Block

    The Atom Block is made up of atom lines, one line per atom with  
the following format:

xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee


Checking with bug982782.mol

xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee
1.2124 2.1000 0.0000 C

it's obviously not in the right format.  The V2000 format is  
backwards compatible (where possible) with this field definition, so  
that version shouldn't affect anything.


You've no doubt checked but I'll post it here in order to encourage  
people to put long-term understandable information in the version  
control logs ;)

------------------------------------------------------------------------
r11960 | egonw | 2008-08-07 22:39:54 +0200 (Thu, 07 Aug 2008) | 1 line

Moved data into the test folder, as discussed on cdk-devel
------------------------------------------------------------------------
r10370 | egonw | 2008-03-15 12:05:36 +0100 (Sat, 15 Mar 2008) | 1 line

Moved into new hierarchy
------------------------------------------------------------------------
r4750 | egonw | 2005-08-22 14:19:52 +0200 (Mon, 22 Aug 2005) | 2 lines

Added MDL files into subdir

Anyway, assuming the filename refers to a bug in the tracker I found  
it at

http://sourceforge.net/tracker/index.php? 
func=detail&aid=982782&group_id=20024&atid=120024


				Andrew
				da...@da...