Many thanks for the openbabel snapshot. I have now installed it.
Regarding my original question of how I might output the duplicated
molecules into a file, could you tell me what command i need to use or
how to modify the --unique command in order to do this?
Thank you!!
Sarah
Message: 1
Date: Sat, 08 Dec 2012 10:53:11 +0000
From: Chris Morley <c.mor...@gaseq.co.uk>
Subject: Re: [Open Babel] cmake trouble -- building the code in SVN
trunk
To: openbabel-discuss@lists.sourceforge.net
Message-ID: <50c31c17.1010...@gaseq.co.uk>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Sarah
I have made an OpenBabel snapshot with a Windows installer, which may be
an easier option for you. This includes the mod to --unique you want to
use, but also uncommitted code - it is essentially what is on my machine
at present. Download and run
http://gaseq.co.uk/OB/2-4-0/OpenBabel2.4.70_Windows_Installer.exe. You
do not need to uninstall a previous Openbabel version first.
There are some notes to be read if you want to uninstall the snapshot:
http://gaseq.co.uk/OB/2-4-0/OBSnapshotNotes.txt
Chris
On 07/12/2012 20:37, Sarah Rodriguez wrote:
> Hello!
> In response to the reply I received below, I attempted to follow the
> instructions on http://openbabel.org/wiki/CMake. I am trying to do
> this on a windows machine.
> On 05/12/2012 00:10, Sarah Rodriguez wrote:
>> Hi,
>>
>> I asked the earlier question:
>>
>> On 11/11/2012 04:01, Sarah Rodriguez wrote:
>> > Hello,
>> > I am wondering if I have 2 large databases that I want to compare the
>> > structures in, would I be able to do this in babel?
>>
>> Thanks for your reply. I was really helpful. As a followup, is there
>> anyway to put those duplicated (non-unique) structures into a separate
>> file?? Thanks!
>
> Not in v2.3.2. But prompted by your original question, I extended
> --unique to provide this capability, but did not committed it until now.
> But if you want to use it you will have to download and compile the code
> in SVN trunk yourself.
>
> Chris
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