Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

And I have uploaded a source tar.gz and a binary wheel to PyPI. That means you can do "pip install mmpdb" to install this most recent version. Andrew da...@dalkescientific.com > On May 9, 2018, at 18:04, Kramer, Christian

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

Dear all, Andrew's fix for the wildcard atom representation in RDKit 2018.3 has just been incorporated into the main mmpdb branch. If you download the latest version of mmpdb, it should now work with with the current version and also with previous RDKit versions. Note that you have to rebuild

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

Dear Marco, > On May 7, 2018, at 23:59, Marco Stenta wrote: > I had some time to set an environment for it and test it: it works fine, as > far as my tests go. I will switch to this version and to the latest RDKIT now. Thanks for the feedback. Someone else sent me a

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

Dear Andrew, I had some time to set an environment for it and test it: it works fine, as far as my tests go. I will switch to this version and to the latest RDKIT now. Thanks a lot for your help. some questions: Is there any plan to: include MCS as a fragmentation method? extend to matched

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

Dear Andrew, I installed following version of mmpdb with new version of rdkit. And it worked fine! I appreciate your work. Kind regards, Takayuki On Apr 27, 2018, at 00:20, Andrew Dalke wrote: > Please try out: > http://dalkescientific.com/mmpdb-2.1b1.tar.gz > > or

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

On Apr 27, 2018, at 00:20, Andrew Dalke wrote: > Please try out: > http://dalkescientific.com/mmpdb-2.1b1.tar.gz > > or my fork at: > https://github.com/adalke/mmpdb > > and let me know of any problems. Has anyone downloaded and tested this code? I would like to

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

On Apr 27, 2018, at 00:20, Andrew Dalke wrote: > It does not appear that the .fragment files also need to be redone, so > rebuilding the .mmpdb file is mostly a matter of re-running the index step. I no longer think that is correct. While indexing will work, the

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

On Apr 26, 2018, at 12:38, Andrew Dalke wrote: > The automated mmpdb test suite isn't that good, so I still need to do some > manual testing. I won't be able to get to this until (hopefully) this evening. I did that, and tracked down one more bug. Please try out:

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

On Apr 26, 2018, at 10:09, Marco Stenta wrote: > > Dear Colleagues, > I just installed on conda env the new rdkit version > and wanted to try mmpdb but upon testing I got the error below > reverting back to rdkit=2017.09.3.0 it works fine (I still get some errors > but

Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

On Apr 26, 2018, at 10:09, Marco Stenta wrote: > > Dear Colleagues, > I just installed on conda env the new rdkit version > and wanted to try mmpdb but upon testing I got the error below > reverting back to rdkit=2017.09.3.0 it works fine (I still get some errors > but

[Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

Dear Colleagues, I just installed on conda env the new rdkit version and wanted to try mmpdb but upon testing I got the error below reverting back to rdkit=2017.09.3.0 it works fine (I still get some errors but it goes thrugh) It is a bug, am I doing anything obviously wrong? Any help will be