Re: [Rdkit-discuss] un-oneandahalfs

2012-04-15 Thread Paul Emsley
On 15/04/12 16:36, Paul Emsley wrote: On 14/04/12 06:14, Greg Landrum wrote: On Thu, Apr 12, 2012 at 1:05 PM, Paul Emsleypaul.ems...@bioch.ox.ac.uk wrote: When creating a 2d depiction, or otherwise, is there a way to turn a carboxylate (with ONEANDAHALF bonds between the carbon and

Re: [Rdkit-discuss] un-oneandahalfs

2012-04-13 Thread Greg Landrum
Dear Paul, On Thu, Apr 12, 2012 at 1:05 PM, Paul Emsley paul.ems...@bioch.ox.ac.uk wrote: When creating a 2d depiction, or otherwise, is there a way to turn a carboxylate (with ONEANDAHALF bonds between the carbon and oxygens) into something with a carbonyl oxygen (DOUBLE) and a hydroxyl

[Rdkit-discuss] un-oneandahalfs

2012-04-12 Thread Paul Emsley
Hi all, (Sorry for another noob question) When creating a 2d depiction, or otherwise, is there a way to turn a carboxylate (with ONEANDAHALF bonds between the carbon and oxygens) into something with a carbonyl oxygen (DOUBLE) and a hydroxyl oxygen (SINGLE)? Cheers, Paul.