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girke-lab / ChemmineOB

OpenBabel wrapper package for R
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Update OpenBabel version bundled with windows? #36

Closed Aariq closed 1 month ago

Aariq commented 6 months ago

I am noticing some discrepancies between the windows version of ChemmineOB and the mac/linux versions (notably that InChI aren't generated properly for some compounds https://github.com/Meredith-Lab/volcalc/actions/runs/8334439794/job/22808013965#step:8:156). Looking through the changelog for OpenBabel, it seems there were quite a lot of bug fixes and performance enhancements between 2.3.2 and the current version (3.1.0). Do you have plans to update the bundled OpenBabel installed with ChemmineOB on windows?

Aariq commented 6 months ago

Oh, it looks like maybe it has been updated to 3.0.0 (21637627ccd489b9294b9317da68641def1de64b). Perhaps the install instructions just mention an older version still? https://github.com/girke-lab/ChemmineOB/blob/fa407b141ccd4380b42058768eb711e29deb926c/INSTALL#L3