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 series?
include "fuzzy" environment definitions based on pharmacophores (as BI
people did)?
I am currently using the database file to explore the rules mainly via
visual inspection through spotfire by means of a series of joins to
generate suitable tables: would anybody be interested in this (also helping
improving it)?
Cheers,
marco
2018-05-07 14:50 GMT+02:00 Taka Seri <serit...@gmail.com>:
> 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 <da...@dalkescientific.com> 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 push it to the
> main
> repository and start the process of doing a new release.
>
> Cheers,
>
>
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