Is MolecularGraph.jl abandoned?

The latest update of MolecularGraph.jl, as far as I can see, is 9 months ago. This is a booming field where this kind of package is crucial. I’ve seen that ChemistryFeaturization.jl seem to be rather active but seems more focused on non-organic chemistry.

On the whole I would think that a Drug Discovery consolidation of packages might make sense for the julia community.

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You may be interested in this thread about a meetup at the last JuliaCon organized by @rkurchin

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Thanks for the ping! We’ll be having a minisymposium to follow up on that BoF this year, so keep an eye out for that.

In the meantime, if you wanted to fork MolecularGraph and implement the ChemistryFeaturization interface, that would be amazing! I’m enthusiastic to bring in that functionality, but our developer team is pretty small right now and mostly focused on the stuff we actively need.

Feel free to reach out also on the JuliaMolSim Slack to stay in touch and discuss other possibilities!

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Thank you for your interest in MolecularGraph.jl
As you pointed out, MolecularGraph.jl is not so active now. I’m a wet lab scientist and have been dedicated to COVID-19 related project until recently, and now many other projects. I’m willing to continue the development of MolecularGraph.jl, but cannot guarantee it.
Of course, forking this library is very welcome. I also have a little time to check your contributes and merge it to the library.
Thank you very much again.


One way to do approach this would be to move the package into a Julia organization. This would still allow you to work on it if you find the time, but it would also allow others in the organization to also work on it. I’m not sure what the appropriate organization would be in this case.