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eugenemel / maven

Maven GUI: Metabolomics Analysis and Visualization Engine
https://github.com/eugenemel/maven/releases
GNU General Public License v3.0
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Add peptide sequences to main search text #361

Closed PMSeitzer closed 3 years ago

PMSeitzer commented 3 years ago

Currently, this only works for molecular formulas.

May be find to add this as Q.PEPTIDER.Q, and parse everything between the periods as a peptide sequence to be calculated.

PMSeitzer commented 3 years ago

See associated mass_spec case https://github.com/calico/mass_spec/issues/579

PMSeitzer commented 3 years ago

Also added support for Q.PEPTIDER.Q[d1] or Q.PEPTID[d1]ER.Q or Q.P[d1]EPTID[d1]ER.Q, to substitute some number of hydrogens with deuteria.