[Rdkit-discuss] Complete Link clustering in RDKit

Hi, I have succeeded in running a clustering of a set of molecules with the Complete Link Hierarchical clustering algorithm in RDKit. However, what I obtain is a clusters hierarchy object. I'd like to figure out now how to assign molecules to clusters for a particular similarity cutoff in the

Re: [Rdkit-discuss] highlightColor in Draw.MolsToGridImage()

I'll need to test to seen it works, but the ids should be generated from the atom and bond indices in a deterministic fashion. Brian Kelley > On Jul 18, 2016, at 4:35 AM, Dmitri Maziuk wrote: > >> On 7/17/2016 8:17 AM, Brian Kelley wrote: >> Svg can actually be

Re: [Rdkit-discuss] highlightColor in Draw.MolsToGridImage()

On 7/17/2016 8:17 AM, Brian Kelley wrote: > Svg can actually be styled with css to change properties. It might > be worthwhile to start adding proper ids to our svg elements for more > flexibility. As long as my code for generating CSS can figure out the ids from Mol's atoms and bonds... Dima

[Rdkit-discuss] Fwd: highlightColor in Draw.MolsToGridImage()

Dear all, Thanks again for the very useful comments. Re. PNG quality, I installed cairocffi via conda, and now the images look great. (Could be useful to add a suggestion to do this to the conda install instructions on the Install page) However, I still don't seem to have