For the record, there's little added complexity compiling from the svn
repo than using the release tar file.
On 02/07/12 11:48, Adrian Jasiński wrote:
> Thanks for that, I hope it will help. I will wait for next release and
> check other structures drawing.
> Unfortunately I can't publish all s
Thanks for that, I hope it will help. I will wait for next release and
check other structures drawing.
Unfortunately I can't publish all structures with errors (for security
reasons), but I will try next version and I let you know if I will
find any similar errors.
2012/7/2 Greg Landrum :
> An upd
An update on this thread:
On Tue, Jun 19, 2012 at 9:19 AM, Adrian Jasiński
wrote:
>
> There is some example code:
>
> from rdkit import Chem
> from rdkit.Chem import Draw
> mol = Chem.MolFromSmiles('CC(=O)Nc1c1C(=O)C11C1C1')
> Draw.MolToFile(mol,'test.png')
>
I made some change to th
On Tuesday, June 26, 2012, Adrian Jasiński wrote:
> I have many others examples where I have found overlapping. Even rings
> overlap in some of them.
> It will be nice if it will be fixed for next realize.
>
What would help : an sdf that contains a set of molecules that have
problems.
The next r
I have many others examples where I have found overlapping. Even rings
overlap in some of them.
It will be nice if it will be fixed for next realize.
Best Regards
Adrian
2012/6/20 Greg Landrum :
> Dear Adrian,
>
> On Tue, Jun 19, 2012 at 9:19 AM, Adrian Jasiński
> wrote:
>>
>> I have some proble
Dear Adrian,
On Tue, Jun 19, 2012 at 9:19 AM, Adrian Jasiński
wrote:
>
> I have some problem with drawing. When I draw molecules using RDkit
> sometimes I have some structure overlap.
> But when I draw it using for example marvin it's look fine.
>
> There is some example code:
>
> from rdkit impo
Hi All
I have some problem with drawing. When I draw molecules using RDkit
sometimes I have some structure overlap.
But when I draw it using for example marvin it's look fine.
There is some example code:
from rdkit import Chem
from rdkit.Chem import Draw
mol = Chem.MolFromSmiles('CC(=O)Nc1c1
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