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 >> Emsley 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 >

Re: [Rdkit-discuss] un-oneandahalfs

2012-04-13 Thread Greg Landrum
Dear Paul, On Thu, Apr 12, 2012 at 1:05 PM, Paul Emsley 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 oxygen (SINGLE)? > There

[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. --