[Open Babel] How to use the GetNextFragment() function in the OBMol class (Python)

[Lux QC]

Greetings,

 

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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