diff --git a/setup.py b/setup.py index 72ebe716b0dbae80b77a8943bdb9a297eb028cbd..a6e754388087e7f56737c8f56653dd28d5305bcd 100644 --- a/setup.py +++ b/setup.py @@ -5,7 +5,7 @@ with open("README.md", "r") as f: setup( name="BioHelpers_FABER", - version="0.2.4", + version="0.2.5", description="Small collection of useful scripts for the computational work with RNA Data.", url="https://gitlab.jsc.fz-juelich.de/faber1/biohelpers", package_dir={"": "src"}, diff --git a/src/BioHelpers_FABER.egg-info/PKG-INFO b/src/BioHelpers_FABER.egg-info/PKG-INFO index 2aa0d1e7464ff1181f26c7db9fe4396bc56c6d51..22074cf8f602562787a5f15f5eccea43d720ad7c 100644 --- a/src/BioHelpers_FABER.egg-info/PKG-INFO +++ b/src/BioHelpers_FABER.egg-info/PKG-INFO @@ -1,6 +1,6 @@ Metadata-Version: 2.1 Name: BioHelpers-FABER -Version: 0.2.3 +Version: 0.2.4 Summary: Small collection of useful scripts for the computational work with RNA Data. Home-page: https://gitlab.jsc.fz-juelich.de/faber1/biohelpers Author: Christian Faber diff --git a/src/BioHelpers_FABER/rmsd.py b/src/BioHelpers_FABER/rmsd.py index 73482b206a14f5dfec2cdc2acc76f3f7aa237ab8..fbbef574143d58778564494b0cb2adcf086f1dad 100644 --- a/src/BioHelpers_FABER/rmsd.py +++ b/src/BioHelpers_FABER/rmsd.py @@ -82,7 +82,6 @@ def rmsd_pdb(file1: str, file2: str, exclude_residues: Optional[list] = None) -> :return: RMSD as float, if files do not exist return 0 :rtype: float """ - print(exclude_residues) if (exists(file1)) and (exists(file2)): p1 = pdb.PDBParser().get_structure("PDB1", file1)[0] p2 = pdb.PDBParser().get_structure("PDB2", file2)[0] diff --git a/test_rmsd.py b/test_rmsd.py index 18ef20dc18bc256830c269ccd7a1c9ea77369139..492b680390f62814008f5803ad3e8e4fd6292b01 100644 --- a/test_rmsd.py +++ b/test_rmsd.py @@ -6,7 +6,8 @@ def main(): file2 = "4gma_rpr_barnacle.pdb" unmodelled_regions = [(1, 2), (25, 32), (107, 109), (179, 183)] val = rmsd.rmsd_pdb(file1, file2, exclude_residues=unmodelled_regions) - print("Hallo Welt", val) + val2 = rmsd.rmsd_pdb(file1, file2) + print("Hallo Welt", val, val2) if __name__ == "__main__":