Re: [Rdkit-discuss] conda install rdkit

Bingo, it works! Thank you Christos. So perhaps the problem lies with the rdkit channel, rather than on my end? Ling Christos Kannas 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

Re: [Rdkit-discuss] conda install rdkit

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

Re: [Rdkit-discuss] conda install rdkit

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

Re: [Rdkit-discuss] MMFFMolProperties objects

Hi Ling, MMFFOptimizeMolecule is a shorthand that does not allow passing a MMFFMolProperties object. Instead, you may follow the approach described in this gist: https://gistpreview.github.io/?24c2338ce18943da3e878de5585eb83a Cheers, p. On Fri, Oct 16, 2020 at 7:04 AM Ling Chan wrote: >