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Add a converter from PDB to Zarr to the DatasetFactory #171
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Currently, fastpdb can only be installed via pip. I created an issue in their repository to request support for conda installation. |
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Thanks @zhu0619 !
I know it took some searching, but I think the solution you came up using fastpdb
with is very polished! 💅
I did have some comments. In addition to these comments, would you also mind adding test cases?
FYI - We'll hold of on merging this to give #121 priority! |
Changelogs
PDBConverter
which is able to convert pdb files to zarr fileARRAY_TO_PDB
which is able to load pdb from zarr fileadd_from_file
to handle multiple files.Checklist:
feature
,fix
,chore
,documentation
ortest
(or ask a maintainer to do it for you).Issue #172
During the conversion, only the most essential structural information is retained, including 3D coordinates, chain ID, residue ID, insertion code, residue name, heteroatom indicator, atom name, element, atom ID, B-factor, occupancy, and charge.