Macs in Chemistry

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Crowdfunding software development


Some time ago I wrote a piece on my thoughts on scientific software development I got a lot of very positive feedback and one of the comments about not knowing about available cheminformatics toolkits lead me to create a page on open source toolkits. However this really did not address the underlying problem of how to fund specialist scientific software.

Which is why I was intrigued to hear about Andrew Dalke's efforts to crowdfund development of an open source cheminformatics software development.

This is an experiment to see if a crowdfunding consortium can be used to fund the matched molecular pair program “mmpdb”. The deadline to join is 1 February 2020!

The project is mmpdb, initial work was described in and article in JCIM "mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets" DOI.

Here we present mmpdb, an open-source matched molecular pair (MMP) platform to create, compile, store, retrieve, and use MMP rules. mmpdb is suitable for the large data sets typically found in pharmaceutical and agrochemical companies and provides new algorithms for fragment canonicalization and stereochemistry handling. The platform is written in Python and based on the RDKit toolkit.

Go over to the project page to find out more and if you can contribute please do, and also please share the link. He will be talking at the RDKit UGM #rdkitugm2019 and the presentation will probably be online later.

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