Re: [Rdkit-discuss] problem with overlap in drawing.

2012-07-02 Thread Paul Emsley
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

Re: [Rdkit-discuss] problem with overlap in drawing.

2012-07-02 Thread Adrian Jasiński
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

Re: [Rdkit-discuss] problem with overlap in drawing.

2012-07-02 Thread Greg Landrum
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

Re: [Rdkit-discuss] problem with overlap in drawing.

2012-06-26 Thread Greg Landrum
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

Re: [Rdkit-discuss] problem with overlap in drawing.

2012-06-26 Thread Adrian Jasiński
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

Re: [Rdkit-discuss] problem with overlap in drawing.

2012-06-19 Thread Greg Landrum
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

[Rdkit-discuss] problem with overlap in drawing.

2012-06-19 Thread Adrian Jasiński
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