GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.
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List residues id instead of atom id start / end in `count_molecules()` #44
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pierrepo closed 4 months ago
In the function
count_molecules()
it would be more interesting to list residue ids instead of atom ids start and end.This function should return a list of residue ids for similar molecules.
Then in the
print_graph_inventory()
function, one could print start and end of residue intervals based on https://www.geeksforgeeks.org/python-make-a-list-of-intervals-with-sequential-numbers/ (method 1).