def test_from_text(self, filepath, format, compute2d):
"""
Test if input produces an RDKit molecule.
Note: Use file as test function input; file content will be read as string,
which is the input for the class method to be tested here!
"""
# Let's load a file's content as string (text) to simulate example input data
with open(filepath, "r") as f:
text = f.read()
rmol = Rdkit.from_text(text, format, compute2d)
self._rdkit_format_tests(rmol)
def to_rdkit(self, structure_klifs_id, entity="complex", extension="mol2", compute2d=True):
text = self.to_text(structure_klifs_id, entity, extension)
rdkit_mol = Rdkit.from_text(text, extension, compute2d)
return rdkit_mol