That's easy.
Step one: babel xxx.smi xxx.fpt -xh -xfFP2
[Step two: convert hex in xxx.fpt to an int (in python, we can use
"int(each_byte,16)")
Step three: int to binary] Or just hex to binary
2012/10/17 Chris Morley
> On 17/10/2012 02:32, 蓝鱼在嘴里 wrote:
> > Hi,all,
> > I know openbabel can gen
On Wed, Oct 17, 2012 at 09:36:40PM +0200, David van der Spoel wrote:
>
> How can I contribute a feature to extract the G2 etc. Energies?
There is a patch tracker [1], you can post it there I think that
is the most appropriate. We are in process to migrate to Git, so
after that also git format-pat
On 17 okt 2012, at 21:30, Chris Morley wrote:
> On 17/10/2012 14:46, David van der Spoel wrote:
>> On 2012-10-17 15:15, David van der Spoel wrote:
>>> Hi,
>>>
>>> I've done some G2 calculations on small molecules using Gaussian, and
>>> each of these files contains 7 calculations. Babel crashe
On 17/10/2012 14:46, David van der Spoel wrote:
> On 2012-10-17 15:15, David van der Spoel wrote:
>> Hi,
>>
>> I've done some G2 calculations on small molecules using Gaussian, and
>> each of these files contains 7 calculations. Babel crashes when trying
>> to read this:
>>
>> % curl http://folding
On Wed, Oct 17, 2012 at 06:24:06PM +0200, KC soh wrote:
> Hi
>
> I'm using Mac 10.6 and i tried to install the perl and python bindings but
> i ran into this problem. I copied the Eigen folder into /usr/local/include
>
> XXXmac2:build kc$ cmake ../openbabel-2.3.1 -DPYTHON_BINDINGS=ON
> -DPERL_BIN
Hi
I'm using Mac 10.6 and i tried to install the perl and python bindings but
i ran into this problem. I copied the Eigen folder into /usr/local/include
XXXmac2:build kc$ cmake ../openbabel-2.3.1 -DPYTHON_BINDINGS=ON
-DPERL_BINDINGS=ON -DEIGEN2_INCLUDE_DIR=/usr/local/include/
-- Using included in
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 2012-10-17 15:15, David van der Spoel wrote:
> Hi,
>
> I've done some G2 calculations on small molecules using Gaussian, and
> each of these files contains 7 calculations. Babel crashes when trying
> to read this:
>
> % curl http://folding.bmc.uu.se/222-trichloroethanol-g2.log >
> 222-trichloroe
Hi,
I've done some G2 calculations on small molecules using Gaussian, and
each of these files contains 7 calculations. Babel crashes when trying
to read this:
% curl http://folding.bmc.uu.se/222-trichloroethanol-g2.log >
222-trichloroethanol-g2.log
% babel -ig09 222-trichloroethanol-g2.log -o
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
On 17/10/2012 02:32, 蓝鱼在嘴里 wrote:
> Hi,all,
> I know openbabel can generate four kinds of fingerprints,each has an
> original
> fragement library.If I just want to code a molecule's fingerprint use 0
> or 1 bit to
> represent a fragament exist in the molecule or not,how can I do this? Is
> there
>
Excellent, working perfectly now, many thanks. I used your calcrmsd.py
script from an earlier thread as a starting point for my scripts, so to
avoid any future problems a simple canonical conversion of the conformers
can be added in? This might be repetitive if done already but it would save
any po
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