Closed Aariq closed 8 months ago
Still left to figure out:
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operator better?)I think carbon number on the acid-side of amide is not possible with just SMARTS. Would need to chop the bond on the acid side of the amide, then count carbons in the remaining piece and I don't think that kind of sub-setting is something SMARTS can do.
I think I'll want to "Squash and Merge" this one
I noticed that in the KEGG vignette phosphatidylcholine moved up to "high" volatility with this PR and that just can't be right. Need to investigate what changed for this compound.
Still need to:
Addresses #44 (partially) and #47
Adds SMARTS strings to capture all functional groups in the SIMPOL.1 paper except "number of carbons on the acid side of an amide" which I think is probably impossible with SMARTS alone. Adds a CSV file with test compounds and their expected functional group counts as well as a test to compare to that CSV.