Thank you Taka and Dennis for the suggestions. I tried conda update but it does not work. My rdkit is still stuck at 2018.03.2.0.
Then I made a new environment conda create -c rdkit -n new_env rdkit=2019.09.2.0 Now the new environment has 2019.09.2.0 instead of 2018.03.2.0. But when I do conda update, it's still stuck at 2019.09.2.0. Hence somehow my rdkit version was locked. I took a look at https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-pkgs.html#updating-packages to see what could have happened. But there is no pinned file found in any of my conda-meta directories. Moreover, even "conda update rdkit --no-pin" does not update my rdkit. Any idea what mechanism could have locked my rdkit version? Ling Dennis Moccia <den...@cognitivedataworks.com> 於 2020年10月11日週日 上午5:34寫道： > Ling > > I ran into something similar installing an older version of rdkit > recently, the temporary fix to get you able to install a new is adding > "python=3.7" to your create statement > > conda create -c rdkit -n my-rdkit-env rdkit python=3.7 > > Or specify the version of rdkit you would like... > > conda create -c rdkit -n my-rdkit-env rdkit-2020.03.6 > > However this will not solve the longer term issue that your conda environment > is now looking for an older URL for rdkit. > > Dennis > > > > On Sat, Oct 10, 2020 at 6:47 PM Ling Chan <lingtrek...@gmail.com> wrote: > >> Dear colleagues, >> >> I am trying to install RDKit using conda. According to the manual at >> https://www.rdkit.org/docs/Install.html#how-to-install-rdkit-with-conda >> >> it is very simple. I just need to do >> >> conda create -c rdkit -n my-rdkit-env rdkit >> >> It used to work. Somehow when I try this again, things are not working. When >> I investigated, it turns out that somehow the 2018.03.2.0 version of rdkit >> was installed instead of the most current one. It seems to me that I have >> screwed up my conda setup. Just wonder what have I screwed up? How can I >> repair it? >> >> One hint could be found at the message when I did conda create. The line for >> rdkit looks different from the other lines, as indicated below. >> Unfortunately I still could not figure it out. >> >> Thank you for your insight. >> >> Ling >> >> >> ================================================= >> >> > conda create -c rdkit -n tempenv rdkit >> >> The following NEW packages will be INSTALLED: >> >> _libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main >> blas pkgs/main/linux-64::blas-1.0-mkl >> bzip2 pkgs/main/linux-64::bzip2-1.0.8-h7b6447c_0 >> .... >> python pkgs/main/linux-64::python-3.6.12-hcff3b4d_2 >> python-dateutil pkgs/main/noarch::python-dateutil-2.8.1-py_0 >> pytz pkgs/main/noarch::pytz-2020.1-py_0 >> rdkit rdkit/linux-64::rdkit-2018.03.2.0-py36h6bb024c_1 >> readline pkgs/main/linux-64::readline-8.0-h7b6447c_0 >> setuptools pkgs/main/linux-64::setuptools-50.3.0-py36hb0f4dca_1 >> six pkgs/main/noarch::six-1.15.0-py_0 >> .... >> >> >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
