I have never seen this package mentioned on this list. You should contact the package maintainer.
On December 5, 2022 9:59:34 PM PST, Luigi Marongiu <marongiu.lu...@gmail.com> wrote: >Thanks for the tip! I think the problem is all Java-based, the SMILES >structure comes from the example in the template, it should work. >There is something missing in the execution... > >On Tue, Dec 6, 2022 at 3:12 AM LMH <lmh_users-gro...@molconn.com> wrote: >> >> Just my opinion, but I think you would be better off to draw the structures >> using a drawing program >> like MarvinSketch (free, java based) and save the structure as a SMILES >> file, MOL file, or SDF. You >> should be able to import any of those into R. A program like MarvinSketch >> will check the structure >> for errors as you draw it and keep to standardized formats. >> >> By the way, I see no error in the SMILEA string for the structure in your >> expamle so your error is >> not in the drawing part of the process. Even so, I try to keep to well >> established tools for basic >> tasks and Marvin as is well established as it gets. >> >> I would look for an example of what you are trying and see if you can get >> the example to work. >> >> LMH >> >> >> Luigi Marongiu wrote: >> > Hello,' >> > I have seen from this link >> > https://cran.r-project.org/web/packages/rcdk/vignettes/using-rcdk.html >> > that there is a way to draw chemical structures using R via rcdk package. >> > I tried to draw a simple structure but I got an error. What is it >> > missing? What is the correct syntax? >> > Thanks >> > >> > ``` >> > library(rcdk) >> > smile <- 'c1ccccc1CC(=O)C(N)CC1CCCCOC1' >> > mol <- parse.smiles(smile)[[1]] >> > view.molecule.2d(mol) >> >> Error in view.molecule.2d(mol) : java.lang.NoSuchMethodError: <init> >> > ``` >> > >> > ______________________________________________ >> > R-help@r-project.org mailing list -- To UNSUBSCRIBE and more, see >> > https://stat.ethz.ch/mailman/listinfo/r-help >> > PLEASE do read the posting guide >> > http://www.R-project.org/posting-guide.html >> > and provide commented, minimal, self-contained, reproducible code. >> > >> > > -- Sent from my phone. Please excuse my brevity. ______________________________________________ R-help@r-project.org mailing list -- To UNSUBSCRIBE and more, see https://stat.ethz.ch/mailman/listinfo/r-help PLEASE do read the posting guide http://www.R-project.org/posting-guide.html and provide commented, minimal, self-contained, reproducible code.
