UnixJunkie / FASMIFRA

Molecular Generation by Fast Assembly of SMILES Fragments
GNU General Public License v3.0
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variable number of fragmentation passes #13

Closed UnixJunkie closed 1 year ago

UnixJunkie commented 1 year ago

in the fragmenter, the number of passes could be a function of something extracted from a molecule's name

UnixJunkie commented 1 year ago

ceil(exp(x)/1000)

UnixJunkie commented 1 year ago

not so useful, also, can be done using awk outside of fasmifra to oversample some molecules in the molecular population to fragment.