about the output format

[sjchasel]

Thanks for your project. Do you know when using '-p' to identity key atoms of function groups, how is the output such as "#032:1,2-diol:3:13-14,19-20,20-21" organized? In the last part (atom id), what do ":" and "-" represents?

[CasualInsomniacBob]

The ":" symbol in the output is used as a delimiter (basically separating different parts of the output with :), e.g. "FunctionGroup"ID : Name of the Functional group :.

The ":" symbol in the output is used to indicate range or "AND" operator. In your example diol FG is represented by key atoms numbered 13 AND 14, 15 19 AND 20 ... If you check the molecule structure I think it will make more sense.

Also see: https://homepage.univie.ac.at/norbert.haider/cheminf/fgtable.pdf