Supporting RDKit PosrgreSQL extension #5

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opened 2025-10-14 16:59:34 -06:00 by navan · 0 comments

navan commented

2025-10-14 16:59:34 -06:00

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Originally created by @marcostenta on 5/14/2025

Hi Folks,
A couple of years ago A. J. Hoover & Team from Merk released a dockerized platform supporting the analysis of MMP data.
https://pubs.acs.org/doi/full/10.1021/acs.jcim.3c00015
https://github.com/Merck/matcher
Besides creating a gui, they extended the mmpdb database schema, to enable chemical strucutral searches.
To this aim they forked from mmpdb-2.2 dev, added posgresql support, and used a postgresql database extended with RDKit.

Since the current branch of mmpdb includes natively postregsql I was wonderign if we could bring the chemical search features of Merk back into it, and rewire the dependency of the Merk Matcher tool, so that we could always leverage the last mmpdb release.

Is there any interese in the community for this?

cheers,
Marco

*Originally created by @marcostenta on 5/14/2025* Hi Folks, A couple of years ago A. J. Hoover & Team from Merk released a dockerized platform supporting the analysis of MMP data. https://pubs.acs.org/doi/full/10.1021/acs.jcim.3c00015 https://github.com/Merck/matcher Besides creating a gui, they extended the mmpdb database schema, to enable chemical strucutral searches. To this aim they forked from mmpdb-2.2 dev, added posgresql support, and used a postgresql database extended with RDKit. Since the current branch of mmpdb includes natively postregsql I was wonderign if we could bring the chemical search features of Merk back into it, and rewire the dependency of the Merk Matcher tool, so that we could always leverage the last mmpdb release. Is there any interese in the community for this? cheers, Marco