We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Describe the bug Any pair of proteins I try to run through lightdock simply fail with the following error (including proteins I've used with LightDock in the past): Running: lightdock3_setup.py receptor_structure.pdb ligand_structure.pdb --noh --noxt [lightdock3_setup] INFO: Ignoring OXT atoms [lightdock3_setup] INFO: Ignoring Hydrogen atoms [lightdock3_setup] INFO: Reading structure from receptor_structure.pdb PDB file... [lightdock3_setup] INFO: 1705 atoms, 212 residues read. [lightdock3_setup] INFO: Ignoring OXT atoms [lightdock3_setup] INFO: Ignoring Hydrogen atoms [lightdock3_setup] INFO: Reading structure from ligand_structure.pdb PDB file... [lightdock3_setup] INFO: 305 atoms, 37 residues read. [lightdock3_setup] INFO: Calculating reference points for receptor receptor_structure.pdb... [lightdock3_setup] INFO: Reference points for receptor found, skipping [lightdock3_setup] INFO: Done. [lightdock3_setup] INFO: Calculating reference points for ligand ligand_structure.pdb... [lightdock3_setup] INFO: Reference points for ligand found, skipping [lightdock3_setup] INFO: Done. [lightdock3_setup] INFO: Saving processed structure to PDB file... [lightdock3_setup] INFO: Done. [lightdock3_setup] INFO: Saving processed structure to PDB file... [lightdock3_setup] INFO: Done. [lightdock3_setup] INFO: Calculating starting positions... [lightdock3_setup] INFO: * Surface density: TotalSASA/50.00 [lightdock3_setup] INFO: * Swarm radius: 10.00 Å [lightdock3_setup] INFO: * 180° flip of 50% of starting poses: False [lightdock3_setup] INFO: * Ligand Max Diameter: 43.68 Å [lightdock3_setup] INFO: * Surface distance: 10.92 Å Traceback (most recent call last): File "/opt/conda/bin/lightdock3_setup.py", line 142, in starting_points_files = calculate_starting_positions( File "/opt/conda/lib/python3.10/site-packages/lightdock/prep/simulation.py", line 191, in calculate_starting_positions starting_points_files = calculate_initial_poses( File "/opt/conda/lib/python3.10/site-packages/lightdock/prep/poses.py", line 492, in calculate_initial_poses swarm_centers, receptor_diameter, ligand_diameter = calculate_surface_points( File "/opt/conda/lib/python3.10/site-packages/lightdock/prep/starting_points.py", line 122, in calculate_surface_points molecule = parsePDB(str(pdb_file_name)).select("protein or nucleic or (hetero and not water and not resname MMB)") File "/opt/conda/lib/python3.10/site-packages/prody/atomic/atomic.py", line 232, in select return SELECT.select(self, selstr, **kwargs) File "/opt/conda/lib/python3.10/site-packages/prody/atomic/select.py", line 895, in select indices = self.getIndices(atoms, selstr, **kwargs) File "/opt/conda/lib/python3.10/site-packages/prody/atomic/select.py", line 953, in getIndices torf = self.getBoolArray(atoms, selstr, **kwargs) File "/opt/conda/lib/python3.10/site-packages/prody/atomic/select.py", line 1004, in getBoolArray parser = self._getParser(selstr) File "/opt/conda/lib/python3.10/site-packages/prody/atomic/select.py", line 1103, in _getParser parser.enablePackrat() File "/opt/conda/lib/python3.10/site-packages/pyparsing/util.py", line 265, in _inner return fn(*args, **kwargs) File "/opt/conda/lib/python3.10/site-packages/pyparsing/core.py", line 1132, in enable_packrat ParserElement.packrat_cache = _FifoCache(cache_size_limit) # type: ignore[assignment] File "/opt/conda/lib/python3.10/site-packages/pyparsing/util.py", line 105, in init keyring = [object()] * size TypeError: can't multiply sequence by non-int of type 'Forward'
To Reproduce Running: lightdock3_setup.py receptor_structure.pdb ligand_structure.pdb --noh --noxt
Running: lightdock3_setup.py receptor_structure.pdb ligand_structure.pdb --noh --noxt
Desktop (please complete the following information):
Additional context Debian 5.10.209-2 (2024-01-31) x86_64 GNU/Linux
The text was updated successfully, but these errors were encountered:
#76 (comment)
Here is the same issue and its troubleshooting.
Sorry, something went wrong.
It works thanks
brianjimenez
No branches or pull requests
Describe the bug
Any pair of proteins I try to run through lightdock simply fail with the following error (including proteins I've used with LightDock in the past):
Running: lightdock3_setup.py receptor_structure.pdb ligand_structure.pdb --noh --noxt
[lightdock3_setup] INFO: Ignoring OXT atoms
[lightdock3_setup] INFO: Ignoring Hydrogen atoms
[lightdock3_setup] INFO: Reading structure from receptor_structure.pdb PDB file...
[lightdock3_setup] INFO: 1705 atoms, 212 residues read.
[lightdock3_setup] INFO: Ignoring OXT atoms
[lightdock3_setup] INFO: Ignoring Hydrogen atoms
[lightdock3_setup] INFO: Reading structure from ligand_structure.pdb PDB file...
[lightdock3_setup] INFO: 305 atoms, 37 residues read.
[lightdock3_setup] INFO: Calculating reference points for receptor receptor_structure.pdb...
[lightdock3_setup] INFO: Reference points for receptor found, skipping
[lightdock3_setup] INFO: Done.
[lightdock3_setup] INFO: Calculating reference points for ligand ligand_structure.pdb...
[lightdock3_setup] INFO: Reference points for ligand found, skipping
[lightdock3_setup] INFO: Done.
[lightdock3_setup] INFO: Saving processed structure to PDB file...
[lightdock3_setup] INFO: Done.
[lightdock3_setup] INFO: Saving processed structure to PDB file...
[lightdock3_setup] INFO: Done.
[lightdock3_setup] INFO: Calculating starting positions...
[lightdock3_setup] INFO: * Surface density: TotalSASA/50.00
[lightdock3_setup] INFO: * Swarm radius: 10.00 Å
[lightdock3_setup] INFO: * 180° flip of 50% of starting poses: False
[lightdock3_setup] INFO: * Ligand Max Diameter: 43.68 Å
[lightdock3_setup] INFO: * Surface distance: 10.92 Å
Traceback (most recent call last):
File "/opt/conda/bin/lightdock3_setup.py", line 142, in
starting_points_files = calculate_starting_positions(
File "/opt/conda/lib/python3.10/site-packages/lightdock/prep/simulation.py", line 191, in calculate_starting_positions
starting_points_files = calculate_initial_poses(
File "/opt/conda/lib/python3.10/site-packages/lightdock/prep/poses.py", line 492, in calculate_initial_poses
swarm_centers, receptor_diameter, ligand_diameter = calculate_surface_points(
File "/opt/conda/lib/python3.10/site-packages/lightdock/prep/starting_points.py", line 122, in calculate_surface_points
molecule = parsePDB(str(pdb_file_name)).select("protein or nucleic or (hetero and not water and not resname MMB)")
File "/opt/conda/lib/python3.10/site-packages/prody/atomic/atomic.py", line 232, in select
return SELECT.select(self, selstr, **kwargs)
File "/opt/conda/lib/python3.10/site-packages/prody/atomic/select.py", line 895, in select
indices = self.getIndices(atoms, selstr, **kwargs)
File "/opt/conda/lib/python3.10/site-packages/prody/atomic/select.py", line 953, in getIndices
torf = self.getBoolArray(atoms, selstr, **kwargs)
File "/opt/conda/lib/python3.10/site-packages/prody/atomic/select.py", line 1004, in getBoolArray
parser = self._getParser(selstr)
File "/opt/conda/lib/python3.10/site-packages/prody/atomic/select.py", line 1103, in _getParser
parser.enablePackrat()
File "/opt/conda/lib/python3.10/site-packages/pyparsing/util.py", line 265, in _inner
return fn(*args, **kwargs)
File "/opt/conda/lib/python3.10/site-packages/pyparsing/core.py", line 1132, in enable_packrat
ParserElement.packrat_cache = _FifoCache(cache_size_limit) # type: ignore[assignment]
File "/opt/conda/lib/python3.10/site-packages/pyparsing/util.py", line 105, in init
keyring = [object()] * size
TypeError: can't multiply sequence by non-int of type 'Forward'
To Reproduce
Running: lightdock3_setup.py receptor_structure.pdb ligand_structure.pdb --noh --noxt
Desktop (please complete the following information):
Additional context
Debian 5.10.209-2 (2024-01-31) x86_64 GNU/Linux
The text was updated successfully, but these errors were encountered: