Dear Ling, Recently, I asked the same question and somebody told me to be carefull about python version. So when I installed RDKit I specify python=2.7 and I worked. I don't know If this hace changed. Hope this work for you too. Best regards!
Dr. Sebastián J. Castro Departamento de Ciencias Farmacéuticas Facultad de Ciencias Químicas Universidad Nacional de Córdoba UNITEFA-CONICET El dom., 11 de oct. de 2020 17:33, Sean Stromberg < sean.stromb...@eighteenfiftynine.com> escribió: > We recently found that we had an rdkit conda channel and any attempt to > update or install the newest rdkit from conda would use that channel which > was out of date. Removing the channel let us install the up to date > distribution. You should check your .condarc file and see if removing any > of the channels in there will let you get the most recent rdkit. > > On Sun, Oct 11, 2020 at 10:59 AM Ling Chan <lingtrek...@gmail.com> wrote: > >> 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 >> > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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