Recent changes to tickets

#96 Software doesnt start

Sarkis Dallakian — Tue, 06 Jan 2026 00:39:25 -0000

Please provide steps to reproduce this error. You can use https://sourceforge.net/p/pyrx/discussion/general/thread/1ba8825cf0/?limit=25#09f9 to fix it. However, I need to know how to reproduce this to fix it.

Software doesnt start

Mustafa ÇEŞME — Mon, 05 Jan 2026 18:25:28 -0000

Traceback (most recent call last):
File "C:\Program Files\PyRx\0.9.8\runPyRx.py", line 89, in <module>
startPyRx()
File "C:\Program Files\PyRx\0.9.8\runPyRx.py", line 38, in startPyRx
frame = MainFrame(None, -1, size=(width, height-200))
File "C:\Program Files\PyRx\0.9.8\lib\site-packages\PyRx\wxMainFrame.py", line 133, in init
self.autodockNav = AutoDockNavigator(self) #Navigator -> AutoDock tab
File "C:\Program Files\PyRx\0.9.8\lib\site-packages\PyRx\autodockNavigator.py", line 37, in init
self.vsModel = VSModel()
File "C:\Program Files\PyRx\0.9.8\lib\site-packages\PyRx\vsModel.py", line 305, in init
os.mkdir(basePath)
WindowsError: [Error 3] Sistem belirtilen yolu bulamiyor: 'G:\My Drive\Docking'</module>

Problem starting PyRx. Please submit a bug report to fix this: http://pyrx.sourceforge.net/faq

#95 virtual screening on our institutional High-Performance Computing HPC cluster

Sarkis Dallakian — Thu, 04 Dec 2025 01:33:22 -0000

Dear Abdul. I need more information about your High-Performance Computing (HPC) cluster. Is this a Windows system with 120 CPU cores? You need a Linux version with PBS to run PyRx on HPC.

virtual screening on our institutional High-Performance Computing HPC cluster

abdul azeez sayed — Tue, 02 Dec 2025 07:31:14 -0000

Dear PyRx Support Team,
We recently purchased PyRx software (Order PYR241121-4896-32101) and are attempting to deploy it for virtual screening on our institutional High-Performance Computing (HPC) cluster.
We are encountering severe performance bottlenecks. Our internal IT team has identified the root cause as a significant underutilization of available CPU resources.
While our HPC system provides a total of 120 CPU cores, PyRx is currently only utilizing a maximum of 3 cores during job execution. This means the majority of our allocated resources are idle, leading to extremely slow processing times that prevent us from efficiently running large virtual screening campaigns.
We require urgent assistance in configuring PyRx to fully utilize our HPC resources. Could you please provide the specific command-line flags, configuration file settings, or installation steps necessary to enable high-degree parallelization across all available CPU cores.
Please advise on the best practice for running PyRx jobs in a massively parallel environment.
We appreciate your prompt attention to this matter, as our research timeline is dependent on resolving this performance issue.

#49 AWS template "nodejs8.10" error

abdul azeez sayed — Tue, 02 Dec 2025 07:28:19 -0000

Dear Dr
We recently purchased PyRx software (Order PYR241121-4896-32101) and are attempting to deploy it for virtual screening on our institutional High-Performance Computing (HPC) cluster.
We are encountering severe performance bottlenecks. Our internal IT team has identified the root cause as a significant underutilization of available CPU resources.
While our HPC system provides a total of 120 CPU cores, PyRx is currently only utilizing a maximum of 3 cores during job execution. This means the majority of our allocated resources are idle, leading to extremely slow processing times that prevent us from efficiently running large virtual screening campaigns.
We require urgent assistance in configuring PyRx to fully utilize our HPC resources. Could you please provide the specific command-line flags, configuration file settings, or installation steps necessary to enable high-degree parallelization across all available CPU cores.
Please advise on the best practice for running PyRx jobs in a massively parallel environment.
We appreciate your prompt attention to this matter, as our research timeline is dependent on resolving this performance issue.

PrRx won't open

faizah fulyani — Thu, 17 Jul 2025 04:57:31 -0000

i change my working space like this C:\pyrx_dir\latihan01 with C:\pyrx_dir\latihan01_workspace
and now the it wont open at all

Traceback (most recent call last):
File "C:\Program Files\PyRx\1.1\runPyRx.py", line 89, in <module>
startPyRx()
File "C:\Program Files\PyRx\1.1\runPyRx.py", line 38, in startPyRx
frame = MainFrame(None, -1, size=(width, height-200))
File "C:\Program Files\PyRx\1.1\lib\site-packages\PyRx\wxMainFrame.py", line 167, in init
self.autodockNav = AutoDockNavigator(self) # Navigator -> AutoDock tab
File "C:\Program Files\PyRx\1.1\lib\site-packages\PyRx\autodockNavigator.py", line 37, in init
self.vsModel = VSModel()
File "C:\Program Files\PyRx\1.1\lib\site-packages\PyRx\vsModel.py", line 286, in init
os.mkdir(basePath)
WindowsError: [Error 3] The system cannot find the path specified: 'C:\pyrx_dir\latihan01_workspace'</module>

Problem starting PyRx. Please submit a bug report to fix this: http://pyrx.sourceforge.net/faq

any suggestion

#91 Autodockwizard can't running

Martin KIENDREBEOGO — Fri, 11 Jul 2025 17:25:22 -0000

Dear Sir, my my autodockwizard system can't find or open ligan folder.
I tried unsuccefully by renamin ligand with short name.

Pyrx 0.8
Window 11 Familly, version 24H2

#93 Runtime Std error This application has requested the Runtime to terminate it in an unusual way

Sarkis Dallakian — Sat, 03 May 2025 15:04:46 -0000

The current version only supports python 2. I don't know what's causing this. I'm happy to help with any issues that happen with the paid version.

Runtime Std error This application has requested the Runtime to terminate it in an unusual way

Sukaina Abbas — Fri, 02 May 2025 15:28:35 -0000

This application has requested the Runtime to terminate it in an unusual way

I have upadted python 3.13. i have reinstalled. multiple times.
no matter what molecule i take i get same error. some molecules work on other pc. i have 32GB ram. a good GPU and more than 500GB free space.
i have tried converting to pdbqt files also and running but always interrupts. how to solve pls help

#92 Parse line error

Sarkis Dallakian — Sun, 09 Mar 2025 06:11:52 -0000

Please get the latest version an let me know if this error is still there,