Dear RDKit users,
we would like to announce an open-source MMP package, designed to create
and query MMP databases for big-pharma sized ADMET datasets:
mmpdb 2.0 - matched molecular pair database generation and analysis
The package has been developed during the last two years by Roche and
Andrew Dalke. The source code is now available from the RDKit github under
https://github.com/rdkit/mmpdb
The package is built based on RDKit and other open python modules like
scipy and numpy. It is licensed under the 3-clause BSD license.
Documentation to get you started is available from the project page. We
anticipate that this will grow over time, as the package gets used and
extended. We hope that this package provides the ground for developing a
standard for MMP across the field. As such, we are looking forward to your
questions, bug reports, and enhancement requests.
Andrew and I will give a talk on the package and be available for
discussion at the upcoming RDKit UGM in Berlin end of September.
Cheers,
Christian
*Dr. Christian Kramer*
Computer-Aided Drug Design (CADD) Scientist
F. Hoffmann-La Roche Ltd
Pharma Research and Early Development
Bldg. 092/3.56 C
CH-4070 Basel
Phone +41 61 682 2471
mailto: christian.kra...@roche.com
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