We should implement a tool which allows extracting spectra from a library given their index or some unique metadata identifier like InChI or SPLASH or something comparable.
The tool should be made to work in 2 directions, (1) removing the spectra matching identifiers given in the file and (2) the opposite direction, only keeping the spectra matching the identifiers in the file.
Input for the Galaxy tool should be the (1) msp file to be filtered, (2) the mode as a select for include and exclude and the (3) list of identifiers in tsv or csv format to use for filtering. The header row in this list of identifiers states the key which will be used to match the identifiers in the list and the spectra.
Future extensions:
[ ] Include option to filter based on index
[ ] Automaticalle deduce the key based on the file format, e.g. for SMI files deduce that it is SMILES
We should implement a tool which allows extracting spectra from a library given their index or some unique metadata identifier like InChI or SPLASH or something comparable.
The tool should be made to work in 2 directions, (1) removing the spectra matching identifiers given in the file and (2) the opposite direction, only keeping the spectra matching the identifiers in the file.
Input for the Galaxy tool should be the (1) msp file to be filtered, (2) the mode as a select for
includeandexcludeand the (3) list of identifiers intsvorcsvformat to use for filtering. The header row in this list of identifiers states the key which will be used to match the identifiers in the list and the spectra.Future extensions: