Python module RDKit is great, but it cannot be installed by pip, and therefore it is difficult to use it sometimes in a virtual environment.

I am wondering that if there are some alternative python modules that can convert smiles to chemical structures?


1 Answer 1


I am not aware of any other Python tool not mentioned in the question @Mithoron linked to. Openbabel is available via pip by the way.

That RDKit is not available on PyPi should not hinder you from using it in a virtual environment. RDKit is available via the conda package manager which is easy to use and combinable with pip.

If you are on Linux, the probably best solution for managing different versions of Python (also Anaconda Python) and virtual environments is pyenv. I highly recommend to check it out.


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