Re: [Rdkit-discuss] possible SMARTS translating mistake?

Hi Christopher, Since you're mentioning Rajarshi's SMARTS, I guess that you haven't seen Greg's latest revision of PAINS filters (see http://rdkit.blogspot.com.es/2015/08/curating-pains-filters.html). On the other hand, during RDKit UGM I remember Greg saying that some of the filters would

Re: [Rdkit-discuss] possible SMARTS translating mistake?

Maciek, Thank you for the resource. I actually had based my initial troubleshooting efforts off of that blog spot. In retrospect I should have included that information in my original post. Here is the basic code for how I filter my hit list against a filter list. def

[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

Re: [Rdkit-discuss] Property Mols vs. standard Mols

Hi Max, On Wed, Sep 16, 2015 at 6:39 PM, Max Kretzschmar wrote: > > I want to save molecules along with their properties and found this > handy Property Mols function which works well for my problem. > > So is there a disadvantage using Property Mols instead of the

[Rdkit-discuss] example of RDKitjs using SimilarityMap for TPSA atoms contribution

Dear all, It's possible to generate SimilarityMap for atoms contribution with RDKitjs: Here an example working in google chrome: http://visualizer.epfl.ch/tiny/XYvE1xyZ0r9trP0mQzdp Launch it than press the execute button and you will see the result in a zoom panel (you can zoom on the