I have installed openbabel 3.1.1 and rdkit 2022.9.3 (installed by pip).
When I run constitution for mol I got TypeError. I believe round behavior has been changed from python2 to python3. Could you fix it this error?
python3 constitution.py
1
CCCC
[21:19:38] WARNING: the onlyHeavy argument to mol.GetNumAtoms() has been deprecated. Please use the onlyExplicit argument instead or mol.GetNumHeavyAtoms() if you want the heavy atom count.
Traceback (most recent call last):
File "/usr/local/lib/python3.10/dist-packages/PyBioMed-1.0-py3.10.egg/PyBioMed/PyMolecule/constitution.py", line 726, in
print("\t", GetConstitutional(m))
File "/usr/local/lib/python3.10/dist-packages/PyBioMed-1.0-py3.10.egg/PyBioMed/PyMolecule/constitution.py", line 712, in GetConstitutional
result[DesLabel] = round(_constitutionalDesLabel, 3)
TypeError: type _vectSt6vectorIiSaIiEE doesn't define round method
Hello, I am using Ubuntu 22.04 with Python 3.0
I have installed openbabel 3.1.1 and rdkit 2022.9.3 (installed by pip).
When I run constitution for mol I got TypeError. I believe round behavior has been changed from python2 to python3. Could you fix it this error?
python3 constitution.py 1 CCCC [21:19:38] WARNING: the onlyHeavy argument to mol.GetNumAtoms() has been deprecated. Please use the onlyExplicit argument instead or mol.GetNumHeavyAtoms() if you want the heavy atom count. Traceback (most recent call last): File "/usr/local/lib/python3.10/dist-packages/PyBioMed-1.0-py3.10.egg/PyBioMed/PyMolecule/constitution.py", line 726, in
print("\t", GetConstitutional(m))
File "/usr/local/lib/python3.10/dist-packages/PyBioMed-1.0-py3.10.egg/PyBioMed/PyMolecule/constitution.py", line 712, in GetConstitutional
result[DesLabel] = round(_constitutionalDesLabel, 3)
TypeError: type _vectSt6vectorIiSaIiEE doesn't define round method