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Commit e2104d10 authored by Christian Faber's avatar Christian Faber
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minor bug

parent 9639f238
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......@@ -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"},
......
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
......
......@@ -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]
......
......@@ -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__":
......
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