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problem with atom lists in SD file
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Francesca  
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 More options Oct 10 2011, 3:36 pm
From: Francesca <francesca.mille...@gmail.com>
Date: Mon, 10 Oct 2011 12:36:40 -0700 (PDT)
Local: Mon, Oct 10 2011 3:36 pm
Subject: problem with atom lists in SD file
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Hi Dmitry,

I found a small bug in the indigoObject molfile() method which exports
the SD of a compound.
If the compound contains atom lists (i.e. an atom can be either C or
N), the SD is not written correctly

An example is
M  ALS  12  2 F C  N

instead of (correct)
M  ALS   3  3 F C   N   S

I am not sure what the standard is for this, but I am having problem
to see the atom list correctly with a viewer.

Thank you!
Francesca


 
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Mikhail Rybalkin  
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 More options Oct 12 2011, 5:34 am
From: Mikhail Rybalkin <rybal...@ggasoftware.com>
Date: Wed, 12 Oct 2011 02:34:08 -0700 (PDT)
Local: Wed, Oct 12 2011 5:34 am
Subject: Re: problem with atom lists in SD file
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Hello Francesca,

Thank you for the bug report. I have fixed this bug.
Uploaded Java wrappers have the version "1.1-beta6-pre3". You can
download them  from this page: http://ggasoftware.com/download/indigo_next
(Java wrappers points to an updated version, while all other links
points to 1.1-beta5 version). Official announcement of the next
version will be done later.

Also in this version "not atom list" is also saved into molfile
properly. It wasn't so in the previous version.

Best regards,
Mikhail

On Oct 10, 11:36 pm, Francesca <francesca.mille...@gmail.com> wrote:


 
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