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:
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:
Not much difference in this plot. The colors can be changed, if you like, overwriting the rainbow defaults.
The source code of my method (licensed MIT):