Re: [Rdkit-discuss] Pandas

Search and add similarity to resulting data frame > On 27 Nov 2016, at 07:55, Greg Landrum wrote: > > > You don't know if what could be done as a single line? > > -greg --

Re: [Rdkit-discuss] Pandas

On Sun, Nov 27, 2016 at 8:45 AM, Chris Swain wrote: > I added the similarity scores > by adding an extra line, > > sdf['sim']=DataStructs.BulkTanimotoSimilarity(ionised_fps,sdf['mfp2’]) > Yes, that's what I would have done. > I don’t know if it could be done in a single line? >

Re: [Rdkit-discuss] Pandas

I added the similarity scores by adding an extra line, sdf['sim']=DataStructs.BulkTanimotoSimilarity(ionised_fps,sdf['mfp2’]) I don’t know if it could be done in a single line? Chris > On 26 Nov 2016, at 04:48, Greg Landrum wrote: > > That's a good question. > >

Re: [Rdkit-discuss] Pandas

This works very nicely, would it be nice to add the similarity scores to the resulting data frame. Cheers, Chris > On 26 Nov 2016, at 04:48, Greg Landrum wrote: > > That's a good question. > > I'm not a master of pandas indexing, but this seems to work: > In [5]: