Re: [Rdkit-discuss] trouble with SMARTs interpretation of 'not hydrogen'

...@dalkescientific.com] Sent: Wednesday, September 16, 2015 5:23 PM Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] trouble with SMARTs interpretation of 'not hydrogen' On Sep 16, 2015, at 9:57 PM, Bodle, Christopher R wrote: > I am having trouble with RDKit correctly interpreting the SMA

[Rdkit-discuss] trouble with SMARTs interpretation of 'not hydrogen'

All, I touched on this subject yesterday, but wanted to add some more information today as I didn't receive a response yet. I am having trouble with RDKit correctly interpreting the SMARTS character [!#1], which should be interpreted as "any atom not hydrogen. Let me give you an example: My

Re: [Rdkit-discuss] trouble with SMARTs interpretation of 'not hydrogen'

On Sep 16, 2015, at 9:57 PM, Bodle, Christopher R wrote: > I am having trouble with RDKit correctly interpreting the SMARTS character > [!#1], which should be interpreted as "any atom not hydrogen. I've been looking at your emails but it's difficult for me to figure out what you are doing. Can

Re: [Rdkit-discuss] trouble with SMARTs interpretation of 'not hydrogen'

Hello This may be just an example that you picked out of many, however why don't you just make this atom an 'any atom'? It's in a ring and normally hydrogen don't come up in rings. Best Peter On Thu, 17 Sep 2015 at 6:24 am, Andrew Dalke wrote: > On Sep 16, 2015, at