Re: [Rdkit-discuss] Error depicting a smiles string

Greg Landrum schrieb: Dear Thomas, I checked in the fix for this problem this morning. Great. Will you make a binary release as well, or should I try to compile it myself? -- Thanks, Thomas --

Re: [Rdkit-discuss] Error depicting a smiles string

Greg, I found the files of interest and ran a few tests. The files resulting from the tests are in the attached archive and here are the details. The structures in question came from the non-aggregators set of Shoichet which were available on his web page. My original intent was to convert the

Re: [Rdkit-discuss] Error depicting a smiles string

On Fri, Apr 30, 2010 at 12:56 PM, Greg Landrum greg.land...@gmail.com wrote: I don't see any problems in your script, so I have to assume that it's a problem with the binary you're using. I'm travelling and don't have a windows machine handy, so this will have to wait until I'm back home this

Re: [Rdkit-discuss] Error depicting a smiles string

Dear Thomas, On Thu, Apr 29, 2010 at 4:05 PM, Thomas Heller thel...@ctypes.org wrote: I get errors when trying to depict this smiles string: OC(=O)[C@@H]1CCCN1 It is from the wikipedia entry for Proline: http://en.wikipedia.org/wiki/Proline As it turns out rdkit is passing 'nan' as

Re: [Rdkit-discuss] Error depicting a smiles string

: [Rdkit-discuss] Error depicting a smiles string Hi Cedric, On Fri, Apr 30, 2010 at 4:57 AM, Cedric MORETTI cedric.more...@firmenich.com wrote: I'm really interested by the possibility to draw the picture with rdkit. Si I test the command that Gred has written. The file has created

Re: [Rdkit-discuss] Error depicting a smiles string

Hi, On Fri, Apr 30, 2010 at 5:06 AM, Cedric MORETTI cedric.more...@firmenich.com wrote: I use a Q42009 with the package Cinfony. I am in windows system ( :( ) The picture made 300x300 Size 4.75kb I can't answer questions about cinfony since I don't know know how it works. Please try using

Re: [Rdkit-discuss] Error depicting a smiles string

2010 11:14 To: Cedric MORETTI Cc: RDKit Discuss Subject: Re: [Rdkit-discuss] Error depicting a smiles string Hi, On Fri, Apr 30, 2010 at 5:06 AM, Cedric MORETTI cedric.more...@firmenich.com wrote: I use a Q42009 with the package Cinfony. I am in windows system ( :( ) The picture made 300x300

Re: [Rdkit-discuss] Error depicting a smiles string

question. Cedric -Original Message- From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: vendredi, 30. avril 2010 11:14 To: Cedric MORETTI Cc: RDKit Discuss Subject: Re: [Rdkit-discuss] Error depicting a smiles string Hi, On Fri, Apr 30, 2010 at 5:06 AM, Cedric MORETTI cedric.more

Re: [Rdkit-discuss] Error depicting a smiles string

Greg Landrum schrieb: Dear Thomas, On Thu, Apr 29, 2010 at 4:05 PM, Thomas Heller thel...@ctypes.org wrote: I get errors when trying to depict this smiles string: OC(=O)[C@@H]1CCCN1 It is from the wikipedia entry for Proline: http://en.wikipedia.org/wiki/Proline As it turns out rdkit is

Re: [Rdkit-discuss] Error depicting a smiles string

Dear Thomas, On Fri, Apr 30, 2010 at 6:45 AM, Thomas Heller thel...@ctypes.org wrote: Can you please provide a bit of code that demonstrates the problem? The following works fine for me: [16] from rdkit import Chem [17] from rdkit.Chem import Draw [18] m =

[Rdkit-discuss] Error depicting a smiles string

Hi Greg, I get errors when trying to depict this smiles string: OC(=O)[C@@H]1CCCN1 It is from the wikipedia entry for Proline: http://en.wikipedia.org/wiki/Proline As it turns out rdkit is passing 'nan' as coordinates to all the drawing functions ;-( -- Thanks, Thomas