lmdu / dockey

an integrated tool for molecular docking and virtual screening
https://dockey.readthedocs.io
MIT License
47 stars 8 forks source link

failure #21

Open mihongren opened 4 months ago

mihongren commented 4 months ago

Traceback (most recent call last): File "MolKit\hydrogenBuilder.py", line 65, in addHydrogens File "MolKit\molecule.py", line 102, in getattr File "MolKit\tree.py", line 496, in getattr File "MolKit\listSet.py", line 170, in getattr File "MolKit\molecule.py", line 366, in getattr AttributeError: member babel_type not found

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "process.py", line 328, in run File "process.py", line 490, in do File "process.py", line 289, in prepare_receptor File "prepare.py", line 204, in prepare_autodock_receptor File "AutoDockTools\MoleculePreparation.py", line 570, in init File "AutoDockTools\MoleculePreparation.py", line 140, in init File "AutoDockTools\MoleculePreparation.py", line 190, in repairMol File "AutoDockTools\MoleculePreparation.py", line 203, in addHydrogens File "MolKit\hydrogenBuilder.py", line 69, in addHydrogens File "PyBabel\atomTypes.py", line 141, in assignHybridization File "PyBabel\atomTypes.py", line 294, in valence_two File "PyBabel\util.py", line 55, in bond_angle ZeroDivisionError: ('Input used:', [-16.484, -36.189, -13.694], [-16.484, -36.189, -13.694], [-16.484, -36.189, -13.694]) [test0305.zip](https://github.com/lmdu/dockey/files/14493216/test0305.zip)

lmdu commented 2 weeks ago

You can use the latest release version 1.0.0 to select different preparation tool to avoid this issue.