Re: [Rdkit-discuss] Getting Started: labeling sidechain by number of core atom it was attached to

2017-02-23 Thread Markus Metz
Hello Greg: Duh! I guess I sat too long in front of the screen. As always, thank you very much for your help! Markus On Wed, Feb 22, 2017 at 7:50 PM, Greg Landrum wrote: > Hi Markus, > > > On Thu, Feb 23, 2017 at 1:41 AM, Markus Metz wrote: > >>

Re: [Rdkit-discuss] Getting Started: labeling sidechain by number of core atom it was attached to

2017-02-22 Thread Greg Landrum
Hi Markus, On Thu, Feb 23, 2017 at 1:41 AM, Markus Metz wrote: > > According to the example it is possible to use the option > labelByIndex=True in ReplaceCore. > Converting the sidechains from mol to smiles with isomericSmiles=True > labels the sidechains with 1 and 5. >

[Rdkit-discuss] Getting Started: labeling sidechain by number of core atom it was attached to

2017-02-22 Thread Markus Metz
Dear all: According to the example it is possible to use the option labelByIndex=True in ReplaceCore. Converting the sidechains from mol to smiles with isomericSmiles=True labels the sidechains with 1 and 5. Where do these numbers come from? I included the atom indices in the mol drawing but the