fp3_obabel_pattern: OpenBabel FP3 SMARTS pattern
In bachi55/rcdkTools: rcdkTools

Description Usage Format Details References

List of SMARTS pattern provided by OpenBabel [1]. The pattern capture functional groups of molecules using 55 SMARTS:

1	fp3_obabel_pattern

list of strings, SMARTS pattern

1 cation 2 anion 3 aldehyde or ketone 4 aldehyde 5 ketone 6 thioaldehyde or thioketone 7 thioaldehyde 8 thioketone 9 imine 10 hydrazone 11 semicarbazone 12 thiosemicarbazone 13 oxime 14 oxime ether 15 ketene 16 keten acetyl derivative*** 17 carbonyl hydrate 18 hemiacetal 19 acetal 20 hemiaminal 21 aminal 22 thiohemiaminal 23 thioacetal 24 enamine 25 enol 26 enol ether 27 hydroxy compound 28 alcohol 29 primary alcohol 30 secondary alcohol 31 tertiary alcohol 32 1,2-diol 33 1,2-aminoalcohol 34 phenol 35 1,2-diphenol 36 enediol 37 ether 38 dialkyl ether 39 alkylaryl ether 40 diaryl ether 41 thioether 42 disulfide 43 peroxide 44 hydroperoxide 45 aryl 46 heteroatom 47 HBA 48 HBD 49 Atom in a ring 50 carboxylic acid 51 ester 52 nitro 53 nitrile 54 aniline 55 urea

The patters originate from a list of roughly 200 functional groups [2]. To visualize the SMARTS pattern you can use the following webservice [3].