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pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.
https://grodecoder.streamlit.app/
BSD 3-Clause "New" or "Revised" License
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Change script to include .coor and .psf file #83

Closed KarinDuong closed 3 months ago

KarinDuong commented 3 months ago

Change options in parse_args, instead of --input we have --pdb, --gro, --crd, --coor, --psf. For remove_hydrogen, count_remove_ion_solvant and _lipid, once we create the new system we don't read the clean file again but return it and work with the same modify system. close #79 close #82

KarinDuong commented 3 months ago

In this PR, we going to manage only coor and psf file. The crd will be treated in an other PR (#88)