Greetings,
I'm sorry for the bad formatting of the previous email.
When I call the GetNextFragment() function in a python script as follows:
from openbabel import OBMol, OBConversion
import openbabel
conv = OBConversion()
conv.SetInAndOutFormats("xyz", "xyz")
mol = OBMol()
conv.ReadFile(mol,'./t1.xyz')
newmol = OBMol()
iter = openbabel.OBMolAtomDFSIter(mol)
print(mol.GetNextFragment(iter,newmol))
I always get an error message:
print(mol.GetNextFragment(b,newmol))
TypeError: in method 'OBMol_GetNextFragment', argument 2 of type
'OpenBabel::OBMolAtomDFSIter &'
However, the argument 'iter' in GetNextFragment() is of type
'OpenBabel::OBMolAtomDFDlter'.
By the way, the way I use here is the same as that in GitHub:
https://github.com/openbabel/openbabel/blob/master/src/formats/pdbqtformat.cpp#L804
Could you please help me out? Thank you for your time.
Best,
QC
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