Coverage for biobb_chemistry/test/unitests/test_babel/test_babel_pdbqt_records.py: 100%

1# type: ignore 

2from biobb_chemistry.babelm.common import remove_non_pdbqt_records 

3 

4# PDBQT written by Open Babel 3.2 from a PDB with COMPND and AUTHOR records 

5PDBQT = """REMARK Name = ligand.pdb 

6COMPND STI.sdf 

7AUTHOR GENERATED BY OPEN BABEL 2.4.1 

8REMARK 1 active torsions: 

9ROOT 

10ATOM 1 C UNL 1 2.740 -0.022 8.889 0.00 0.00 +0.000 C 

11ENDROOT 

12BRANCH 1 2 

13ATOM 2 N UNL 1 3.020 1.310 8.512 0.00 0.00 +0.000 NA 

14ENDBRANCH 1 2 

15TORSDOF 1 

16""" 

17 

18 

19class TestRemoveNonPdbqtRecords(): 

20 def test_pdbqt_output(self, tmp_path): 

21 path = tmp_path / "ligand.pdbqt" 

22 path.write_text(PDBQT) 

23 remove_non_pdbqt_records("pdbqt", str(path), None) 

24 assert path.read_text() == "".join(line for line in PDBQT.splitlines(keepends=True) if not line.startswith(("COMPND", "AUTHOR"))) 

25 

26 def test_format_from_extension(self, tmp_path): 

27 path = tmp_path / "ligand.pdbqt" 

28 path.write_text(PDBQT) 

29 remove_non_pdbqt_records("", str(path), None) 

30 assert "COMPND" not in path.read_text() 

31 

32 def test_other_formats_untouched(self, tmp_path): 

33 path = tmp_path / "ligand.pdb" 

34 path.write_text(PDBQT) 

35 remove_non_pdbqt_records("pdb", str(path), None) 

36 assert path.read_text() == PDBQT