Ensure user-provided PDBs are used for clustering #83
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Overview
This PR makes two changes to fix bugs that may prevent user-provided PDB files from being used for clustering:
copy_pdb
andmake_pdb
ambiguous rules with precedence given tocopy_pdb
; this preventsmake_pdb
from being called if a user-provided PDB is present for a given input protidcopy_pdb
ormake_pdb
is always called for all of the input protidsThis should (hopefully) address #82.
This behavior is not currently covered by automated testing, but I tested manually that
copy_pdb
is called when a PDB is present in the input directory, whether or not its protid was among the aggregated hits for which alphafold PDBs are downloaded.PR checklist
Fixes #123, Resolves #456
).conda
environments.