Scott McPhee

annotate using custom fragment list

3

My peptide cannot be described with proforma. Does anyone have an example script of how to annotate from a custom table of fragments in tabular format ie (name,mz) ```import matplotlib.pyplot...

I am trying make an isopeptide bond between an N-terminal Gly and Glu side chain in the protein.ff14SB.xml forcefield. I added the following to the xml file based on the...