Plotting molecular properties for (sub)sets
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For a toxicology paper we are writing up, I need to create a few plots showing how the toxic and non-toxic molecules differ (or not) with respect to a few molecular properties, such as logP or the molecular weight. The rcdk package provides all, of course, except for a nice convenience method (or does it?) to make a plot. That is, I just want to do something like: Want to share your content on R-bloggers? click here if you have a blog, or here if you don't.
plot.propdist( mols, selections=list(all, actives, inactives), descriptor= "org.openscience.cdk.qsar.descriptors.molecular.WeightDescriptor", main="", xlab="Weight" )And now I can. The result looks something like:
The source code of my method (licensed MIT):
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