R might be able to do that, however it sometimes has a steep learning curve. See https://cran.r-project.org/web/packages/rcdk/vignettes/using-rcdk.html

Thank you very much. I am already testing it.

steep learning curve indeed. Here is some (free) help for users new to R, which might be helpful:

https://metrumrg.com/course/mi205r-for-pharmacometrics/