Re: [Rdkit-discuss] EState fingerprints for differently protonated SMILES

Hi Bruce, On Mon, May 15, 2017 at 3:46 PM, Bruce Milne wrote: > Hi, > > I've noticed that if I define a molecule as neutral, positive and negative > (depending on protonation) the EState indices calculated by RDKit reflect > the changes as expected: > > m =

Re: [Rdkit-discuss] Differences in chirality with BRICS fragmentation

Thanks Greg I’m hoping we can get to 17-03 Stephen From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: 16 May 2017 06:22 To: Stephen Pickett Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Differences in chirality with BRICS fragmentation EXTERNAL Hi Stephen, You're

Re: [Rdkit-discuss] EState fingerprints for differently protonated SMILES

Hi Greg, Thanks, that makes sense. I see the table has only charged/protonated atom types for nitrogen. Obvious once you look at it... ;) Cheers, Bruce On 16 May 2017 at 06:53, Greg Landrum wrote: > Hi Bruce, > > > > On Mon, May 15, 2017 at 3:46 PM, Bruce Milne