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Open Babel version: 3.1.0
Operating system and version: windows 11 running ubuntu in WSL running Anaconda3
Expected Behavior
I am running the script prepareCovalent.py to prepare a ligand for covalent docking in AutoDock Vina. I have tried with my own files and the tutorial files provided. The script imports pybel.py, when it attempts to perform _formatstodict it crashes. Instead of the expected output of a .pdb file with the ligand properly oriented in 3D space for covalent docking I get an error message.
Actual Behavior
This is the error message I get:
(vina) gorrie06@DMGLaptop:~/docking/covalent$ python ~/docking/covalent/adcovalent/prepareCovalent.py --ligand /3upo_test/ligand.mol2 --ligindices 1,2 --receptor /3upo_test/3upo_protein.pdb --residue B:SER222 --outputfile ligcov.pdb
Traceback (most recent call last):
File "/home/gorrie06/docking/covalent/adcovalent/prepareCovalent.py", line 36, in
import pybel
File "/home/gorrie06/anaconda3/envs/vina/lib/python2.7/site-packages/pybel.py", line 89, in
informats = _formatstodict(_obconv.GetSupportedInputFormat())
File "/home/gorrie06/anaconda3/envs/vina/lib/python2.7/site-packages/pybel.py", line 68, in _formatstodict
broken = [(x, y.strip()) for x, y in broken]
ValueError: need more than 1 value to unpack
Steps to Reproduce
This file contains the prepareCovalent.py script and the tutorial files for covalent docking adCovalentDockResidue_v1.2.tar.gz
This is the prepareCovalent script prepareCovalent.txt
This file contains pybel.py original-pybel.txt
If you run the prepareCovalent script with the following inputs:
Environment Information
Open Babel version: 3.1.0
Operating system and version: windows 11 running ubuntu in WSL running Anaconda3
Expected Behavior
I am running the script prepareCovalent.py to prepare a ligand for covalent docking in AutoDock Vina. I have tried with my own files and the tutorial files provided. The script imports pybel.py, when it attempts to perform _formatstodict it crashes. Instead of the expected output of a .pdb file with the ligand properly oriented in 3D space for covalent docking I get an error message.
Actual Behavior
This is the error message I get:
(vina) gorrie06@DMGLaptop:~/docking/covalent$ python ~/docking/covalent/adcovalent/prepareCovalent.py --ligand /3upo_test/ligand.mol2 --ligindices 1,2 --receptor /3upo_test/3upo_protein.pdb --residue B:SER222 --outputfile ligcov.pdb
Traceback (most recent call last):
File "/home/gorrie06/docking/covalent/adcovalent/prepareCovalent.py", line 36, in
import pybel
File "/home/gorrie06/anaconda3/envs/vina/lib/python2.7/site-packages/pybel.py", line 89, in
informats = _formatstodict(_obconv.GetSupportedInputFormat())
File "/home/gorrie06/anaconda3/envs/vina/lib/python2.7/site-packages/pybel.py", line 68, in _formatstodict
broken = [(x, y.strip()) for x, y in broken]
ValueError: need more than 1 value to unpack
Steps to Reproduce
This file contains the prepareCovalent.py script and the tutorial files for covalent docking
adCovalentDockResidue_v1.2.tar.gz
This is the prepareCovalent script
prepareCovalent.txt
This file contains pybel.py
original-pybel.txt
If you run the prepareCovalent script with the following inputs:
python ~/local/adcovalent/prepareCovalent.py --ligand ligand.mol2
--ligindices 1,2
--receptor 3upo_protein.pdb
--residue B:SER222
--outputfile ligcovalent.pdb
you get the error message
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