> page. However, I aways get the error message "Initial conformer does
> not pass filter! Initial conformer count: 0". I used methotrexate, as
I've found a few cases like this and am working on a fix. The biggest problem
is making sure there isn't an infinite loop.
If you are willing to send me
We are alive, but there is no point forcing a recalculation of the
charges, as you will just get the same charges again.
It looks like a bug - I recommend filing it on our bug tracker so that
it is not forgotten:
https://sourceforge.net/tracker/?group_id=40728&atid=428740
- Noel
On 14 August 201
Is this list still alive?
On Wed, 8 Aug 2012 10:26:57 +0100
Hannes Loeffler wrote:
> Hi,
>
> the following script reads the attached mol2 file but wrongly outputs
> 0 for the charge. Openbabel is version 2.3.
>
> import pybel
> mol = pybel.readfile('mol2', 'amm.mol2').next()
> print mol.char
Hi,
15 aug 2012 kl. 10:22 skrev Kareem Khoury:
> Two questions, one of which Im sure is very simple question but i cant seem
> to figure it out
>
> 1)
> When i type in the command for obfit:
>
> obfit smartscode ref.sdf library.sdf
>
> it give me the output only in the command prompt window
Two questions, one of which Im sure is very simple question but i cant seem
to figure it out
1)
When i type in the command for obfit:
obfit smartscode ref.sdf library.sdf
it give me the output only in the command prompt window.
I tried adding -o and ouputfile.sd and nothing happened. How do i
