Create a new `molecular_type` field in the molecular inventory

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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Closed pierrepo closed 3 months ago

pierrepo commented 3 months ago

The molecular_type field should replace all the followings: is_protein, is_lipid, is_ion, is_solvant.

Default value for molecular_type could be unknown. Possible values could be protein, ion, solvant or lipid.

pierrepo commented 3 months ago

I re-opened this issue. @KarinDuong could you make a PR an update tests?

KarinDuong commented 3 months ago

Can we also close this issue ?