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haddocking / pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.
https://haddocking.github.io/pdb-tools/
Apache License 2.0
378 stars 113 forks source link

Extended usage to allow selection of single residues, besides ranges #37

Closed JoaoRodrigues closed 5 years ago

JoaoRodrigues commented 5 years ago

Addresses #34

Allows for multiple ranges, single residue selections, or both: pdb_selres -1:10,20:30 random.pdb pdb_selres -1,10,22,56 random.pdb

EDIT: In addition, the code now allows for a proper printing of n-th residues (when using the step option), by using the actual resid list instead of a sequential range.

JoaoRodrigues commented 5 years ago

Should pass the tests now, bar some exotic problem with Python versions.

JoaoRodrigues commented 5 years ago

Tests passed! Merging (sorry @mtrellet , I assigned you by accident!)