Plugins are best called directly on a molecule with something like:
gen2d = OBOp.FindType("gen2d") # Looks up the plugin and returns it
gen2d.Do(mymol) # Calls the plugin on your molecule
- Noel
On 6 May 2011 23:22, dave.nunn wrote:
> Did anyone get a Perl version that works? I've been attempti
Did anyone get a Perl version that works? I've been attempting something
analogous using:
$OBConversion->SetOutFormat('sdf');
$OBConversion->AddOption('gen2d',
$Chemistry::OpenBabel::OBConversion::GENOPTIONS);
but $OBConversion->WriteString($OBMol) warns about missing coords and gives
me all 0.000
Noel,
Good call, this works!
Thank you,
Igor
On Tue, 2011-04-26 at 15:55 +0100, Noel O'Boyle wrote:
> In Python, I have either:
>
>conv.SetOptions("L\"0\"", conv.OUTOPTIONS)
> or
>conv.SetOptions('L"1"', conv.OUTOPTIONS)
>
> In other words, if you use double quotation marks, you need
In Python, I have either:
conv.SetOptions("L\"0\"", conv.OUTOPTIONS)
or
conv.SetOptions('L"1"', conv.OUTOPTIONS)
In other words, if you use double quotation marks, you need to escape
the inner double quotation marks.
- Noel
On 26 April 2011 15:43, Igor Filippov wrote:
> Noel,
>
> Hmmm, I
Noel,
Hmmm, I'm not sure how to parse this into Perl.
Is it different from what I've tried (I put the line from my script in
the previous email)?
Igor
On Mon, 2011-04-25 at 10:44 +0100, Noel O'Boyle wrote:
> The API docs say:
> SetOptions: Set several single character options of specified ty
The function you need is AddOption
Chris
On 23/04/2011 04:40, Igor Filippov wrote:
> Can anybody advise how to set up the level of MNA descriptors in Perl?
>
> I tried
> $obconversion->SetOptions('L3',
> $Chemistry::OpenBabel::OBConversion::OUTOPTIONS);
>
> It doesn't seem to do the trick.
>
> Re
The API docs say:
SetOptions: Set several single character options of specified type
from string like ab"btext"c"ctext".
Have you tried this?
- Noel
On 23 April 2011 04:40, Igor Filippov wrote:
> Can anybody advise how to set up the level of MNA descriptors in Perl?
>
> I tried
> $obconvers
Can anybody advise how to set up the level of MNA descriptors in Perl?
I tried
$obconversion->SetOptions('L3',
$Chemistry::OpenBabel::OBConversion::OUTOPTIONS);
It doesn't seem to do the trick.
Regards,
Igor
--
Fulfill
