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It has been constantly observed, that open babel some times added more H atoms to some complex aromatic structures, for example,
a pyridine was added more H it should, or failed to Kekulize the aromatic ring. In such cases, please use pymol or Maestro to open
the wrong ligand_H.pdb to fix the problem. If Maestro was used, you can just use ProteinPrep to recover the correct aromatic order then save it to overwrite the wrong one.
It should be mentioned that the probability you encounter such an issue is not very high if your small molecule contains not many N atoms in your ring system. All the errors observed has been related to N or O atom that is inside or adjacent to the ring system.
The text was updated successfully, but these errors were encountered:
It has been constantly observed, that open babel some times added more H atoms to some complex aromatic structures, for example,
a pyridine was added more H it should, or
failed to Kekulize the aromatic ring
. In such cases, please use pymol or Maestro to openthe wrong
ligand_H.pdb
to fix the problem. If Maestro was used, you can just use ProteinPrep to recover the correct aromatic order then save it to overwrite the wrong one.It should be mentioned that the probability you encounter such an issue is not very high if your small molecule contains not many N atoms in your ring system. All the errors observed has been related to N or O atom that is inside or adjacent to the ring system.
The text was updated successfully, but these errors were encountered: