Split spectral library according to derivatization using SMARTS tool

[hechth]

there is a galaxy tool available to filter SMILES using SMARTS which could possibly be used to detect these compounds. We should use this tool to find out how and whwther it works and then make a tutorial which is available for users to filter out molecules matching SMARTS patterns that represent derivatization specific groups.

• Find which derivatization methods should be covered
• Split the library into the different subsets using matchms subsetting tool
• Cover all subsets in a Galaxy training and make a workflow for it