Hi Greg, many thanks for your quick response. That's exactly what I was after. In addition, the quality of the new drawing code is superb. Best, Alexis
On Thu, 23 Jan 2020 at 10:03, Greg Landrum <greg.land...@gmail.com> wrote: > Hi Alexis, > > It's not currently possible to control the widths or colors of particular > bonds in the molecular renderings, but you can certainly highlight > arbitrary bonds (and the color of those highlights) in the molecular > drawing. > This is controlled using the highlightBondColors argument to DrawMolecule. > Here's an example of that: > https://gist.github.com/greglandrum/baafb4810aab474a0dd96dae9e34fcaf > > The Python code that actually generates the similarity map using the new > drawing code (described in this blog post: > http://rdkit.blogspot.com/2020/01/similarity-maps-with-new-drawing-code.html) > is here: > > https://github.com/rdkit/rdkit/blob/master/rdkit/Chem/Draw/SimilarityMaps.py#L152 > > At the moment you'd need to duplicate that and add the highlightBondColors > argument to the call to DrawMolecules() > > thinking about adding an API to allow bond widths and colors to be > directly changed is interesting... > > -greg > > > > > > On Wed, Jan 22, 2020 at 6:17 PM Alexis Parenty < > alexis.parenty.h...@gmail.com> wrote: > >> Hi everyone, >> >> I use SimilarityMaps.GetSimilarityMapFromWeights(mol, atom_ids) to >> highlight some parts of a structure, but is it also possible to change the >> thickness of some bonds of a structure knowing their atom IDs? If selected >> bonds cannot be bold, can we change their color? >> >> Many thanks and regards, >> >> Alexis >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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