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Rings are over-counted #57
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This could make a really big difference for RVI with compounds like triterpenoids that have multiple rings. Solanine, for example, has 24 rings with |
Oh wow, good catch! The ring count always seemed like a mess, hopefully this improves it. |
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The
ChemmineR::rings()
function counts all possible rings by default. E.g, for caffeine (pictured below), it counts 3 rings. The 5-membered ring, the 6-membered ring, and the ring you'd get if you traced an outline around both!volcalc
should use theinner = TRUE
option to only count the smallest possible rings—it currently uses the defaultinner = FALSE
inget_fx_groups()
socalc_vol()
is overestimating the number of rings for any compound with joined rings.Created on 2023-07-27 with reprex v2.0.2
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