. Author manuscript; available in PMC: 2020 Apr 10.

Published in final edited form as: ACS Sustain Chem Eng. 2019 Feb 25;7(7):6744–6757. doi: 10.1021/acssuschemeng.8b06038

Table 2.

TEST’s descriptors fragmentation output for some chosen functional groups.

Functional Group	Fragments
Alkenes	2x CH₂ Aliphatic Attachment
Amines	R Aliphatic Attachment	NH Aliphatic Attachment
Ketone	R Aliphatic Attachment	C=O Ketone Aliphatic Attachment
Amides	C(=O) Nitrogen Aliphatic Attachment	R Aliphatic Attachment	N< Aliphatic Attachment
Sulfate	OH Aliphatic Attachment	S(=O)(=O) Aliphatic Attachment	[O-H] [O-R]
Phosphate	[O-]	3x P(=O)	[O-R]