Hi,
On Wed, Oct 17, 2012 at 12:57 PM, Reinis Danne wrote:
> On Wed, Oct 17, 2012 at 11:04:55AM +0200, Fredrik Wallner wrote:
>> If you build up the molecule from within OpenBabel, chances
>> are that that molecule will be possible to describe as a
>> SMILES string which is valid SMARTS.
>
> This,
On Wed, Oct 17, 2012 at 11:04:55AM +0200, Fredrik Wallner wrote:
> If you build up the molecule from within OpenBabel, chances
> are that that molecule will be possible to describe as a
> SMILES string which is valid SMARTS.
This, and also look at the thread "[OpenBabel-scripting] text
representa
If you build up the molecule from within OpenBabel, chances are that that
molecule will be possible to describe as a SMILES string which is valid SMARTS.
Kind regards,
Fredrik
16 okt 2012 kl. 20:35 skrev J Birch :
> `If I am reading the code correctly, it looks like support for parsing SMARTS
Thanks for the info. If I choose to reimplement in Ruby, this is probably
where I would start, but this still does not support the output of SMARTS, only
SMILES from what I can tell.
Thanks!
Birch
On Oct 16, 2012, at 2:45 PM, Rob Smith <2robsm...@gmail.com> wrote:
> I could be wrong, and regre
I could be wrong, and regretfully I'm not at my normal machine to check,
but Rubabel, a ruby wrapper for open babel, has a lot of logic to integrate
all representations for molecules internally. I know it takes in SMARTS
strings, and I would not be surprised if it outputs them. If it does not,
it w
`If I am reading the code correctly, it looks like support for parsing SMARTS
strings is there, but I did not see support for building up molecules and atoms
then producing SMARTS output. Correct?
Thanks!
Birch
On Oct 16, 2012, at 1:47 PM, Tim Vandermeersch
wrote:
> Hi,
>
> On Tue, Oct 16,
Hi,
On Tue, Oct 16, 2012 at 7:05 PM, J Birch wrote:
> Is there any know SMART output format for Open Babel? If not Open Babel, and
> other chemistry development kit?
OpenBabel does not currently support this. The main reason for this is
that OB currently does not manipulate read SMARTS express
Is there any know SMART output format for Open Babel? If not Open Babel, and
other chemistry development kit?
Thanks!
Birch
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