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Elmir edited this page May 17, 2022 · 2 revisions

Fragments CSV

The FragMAXapp allows users to use custom fragments when analyzing data. This is useful for experiments that are using fragments that are not part of some standard fragments library.

The specify custom fragments, a Fragments CSV must be uploaded to the application.

An example of an Fragment CSV is below:

fragmentCode,SMILES
F00,C1CCO[C@H](C1)C[NH3+]
F01,c1c(ncs1)C2CC2
F02,c1cc(cc(c1)Cl)CO
F03,c1cc(nc(c1)N)C(F)(F)F
F04,OC1CCCC2CCCC12

Format

The CSV file must have fragmentCode and SMILES columns. Note that the file must start with header row. However, the columns order is not important.

The fragmentCode column should contain the fragment code. The code can be any string. This is the fragment code that will be used when specifying fragment in the Crystals CSV file.

The SMILES column must contain the SMILES specification of the fragment. This is the SMILES that will be used by FragMAXapp when analysing data.

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