On Jan 26, 2018, at 07:27, Sundar wrote:
> How to calculate the net charge of a molecule in openbabel?
The OBMolecule object has a method called "GetTotalCharge()":
http://openbabel.org/api/2.3.0/classOpenBabel_1_1OBMol.shtml#ab78d46b60f04702fa6f450ef6f8dae62
Or, if you are using the pybel
Dear developers,
I was wondering what is the proper way to use OBPairData in python. For
example, I want to store an OBPairData with attribute 'nLonePair' in an
OBAtom. I managed to do this with the following code but don't know if it
is the best way.
d = ob.OBPairData()
d
Hi there,
Regarding 1, yes, but have you instead considered using a Python dictionary
or list to store the information? If I were you, I would avoid crossing
over to C++ to store this information.
Regarding 2, see
https://openbabel.org/docs/dev/UseTheLibrary/PythonDoc.html#accessing-obpairdata-ob
Dear all,
I see that when I convert a file from sdf to pdb or pdbqt. Obabel guesses a
few atoms as ALA (could be an amino acid Alanine).
Does anyone know any possible cause?
Attached are the files.
Thanks,
Jubilant
443884.sdf
Description: Binary data
443884.pdb
Description: Protein Databank
