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 resulting MMP
database can no lo
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:
http://dalkescientific.com/mm
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 it goes thrugh)
>
> It i
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 it goes thrugh)
>
> It is
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 hi
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