For the CG model, we identify and remive lipid at the same time we did for the ion and solvant

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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For the CG model, we identify and remive lipid at the same time we did for the ion and solvant #56

Closed KarinDuong closed 3 months ago

KarinDuong commented 4 months ago

Now it's only available for the CG model, for AA model we keep the last one (we identify lipid at the same time we did for the protein)

pierrepo commented 4 months ago

@KarinDuong could you instead create an independent count_remove_lipid() function that targets lipids only. This function will be called only at the CG resolution.

KarinDuong commented 4 months ago

Ok for merge

pierrepo commented 4 months ago

@KarinDuong I fixed the conflict, but the end of the function count_remove_lipid() does not look good. Could you please have a look?

KarinDuong commented 4 months ago

Seems good to me (get the good result)

pierrepo commented 3 months ago

@KarinDuong are we ready to merge?

KarinDuong commented 3 months ago

Ready for merge