Bingo, it works! Thank you Christos. So perhaps the problem lies with the rdkit channel, rather than on my end?
Ling Christos Kannas <chriskan...@gmail.com> 於 2020年10月16日週五 下午12:46寫道： > Hi Ling, > > Maybe you should switch to conda-forge channel. Replace "-c rdkit" with > "-c conda-forge". > At least that's what I'm using personally and I have no problems so far. > The latest version of rdkit there is 2020.03.6. > > Best, > > Christos > > Christos Kannas > > Scientific Software Developer (Cheminformatics) > > [image: View Christos Kannas's profile on LinkedIn] > <http://cy.linkedin.com/in/christoskannas> > > > > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > Virus-free. > www.avast.com > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > <#m_6540286987246545246_m_-2612651416672237168_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> > > On Fri, 16 Oct 2020 at 21:00, Ling Chan <lingtrek...@gmail.com> wrote: > >> Thank you Drew for your suggestion. I tried it, but it did not help. >> >> I also did a "conda clean -a" on top of that. Still, when I do >> conda create -c rdkit -n rdkenv rdkit >> it stubbornly points to >> rdkit rdkit/linux-64::rdkit-2018.03.2.0-py36h6bb024c_1 >> >> and as I wrote before, I don't have a ".condarc" file in my home >> directory. Moreover, there is no "pinned" file found in any of my >> conda-meta directories. And even "conda update rdkit --no-pin" does not >> update my rdkit. >> >> I have no idea where it picks up that 2018 rdkit version and sticks to it. >> >> Ling >> >> Drew Gibson <drew.gibso...@googlemail.com> 於 2020年10月12日週一 上午4:35寫道： >> >>> Hi, >>> >>> I had a similar issue in the past. Try updating conda... >>> >>> conda update conda >>> >>> then try creating your RDKit environment again. >>> >>> Drew >>> >>> On Sat, 10 Oct 2020 at 23:47, 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 >> > > > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > Virus-free. > www.avast.com > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > <#m_6540286987246545246_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
