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KlekotaRoth descriptor run is not finishing
When I run the KlekotaRoth descriptor the run is not finishing, even though I get the results normally.
Interrupting the run I get this log:
KeyboardInterrupt
---------------------------------------------------------------------------
KeyboardInterrupt Traceback (most recent call last)
<ipython-input-5-fb2777cce1fe> in <module>
1 from functions.fingerprint_functions import KlekotaRoth
2
----> 3 KlekotaRoth(mol_dir)
c:\Users\Brenda\OneDrive\Documentos\Doutorado\QSAR\03.descriptor_preparation\functions\fingerprint_functions.py in KlekotaRoth(mol_dir)
322 fingerprint_descriptortypes = fp[fingerprint]
323
--> 324 padeldescriptor(mol_dir='dataset.smi',
325 d_file=fingerprint_output_file,
326 descriptortypes= fingerprint_descriptortypes,
~\AppData\Local\Programs\Python\Python38\lib\site-packages\padelpy\wrapper.py in padeldescriptor(maxruntime, waitingjobs, threads, d_2d, d_3d, config, convert3d, descriptortypes, detectaromaticity, mol_dir, d_file, fingerprints, log, maxcpdperfile, removesalt, retain3d, retainorder, standardizenitro, standardizetautomers, tautomerlist, usefilenameasmolname, sp_timeout, headless)
149 command += ' -usefilenameasmolname'
150
--> 151 _, err = _popen_timeout(command, sp_timeout)
152 if err != b'':
153 raise RuntimeError('PaDEL-Descriptor encountered an error: {}'.format(
~\AppData\Local\Programs\Python\Python38\lib\site-packages\padelpy\wrapper.py in _popen_timeout(command, timeout)
43 return (-1, b'PaDEL-Descriptor timed out during subprocess call')
44 else:
---> 45 return p.communicate()
46
47
~\AppData\Local\Programs\Python\Python38\lib\subprocess.py in communicate(self, input, timeout)
1022
1023 try:
-> 1024 stdout, stderr = self._communicate(input, endtime, timeout)
1025 except KeyboardInterrupt:
1026 # https://bugs.python.org/issue25942
~\AppData\Local\Programs\Python\Python38\lib\subprocess.py in _communicate(self, input, endtime, orig_timeout)
1393 # calls communicate again.
1394 if self.stdout is not None:
-> 1395 self.stdout_thread.join(self._remaining_time(endtime))
1396 if self.stdout_thread.is_alive():
1397 raise TimeoutExpired(self.args, orig_timeout)
~\AppData\Local\Programs\Python\Python38\lib\threading.py in join(self, timeout)
1009
1010 if timeout is None:
-> 1011 self._wait_for_tstate_lock()
1012 else:
1013 # the behavior of a negative timeout isn't documented, but
~\AppData\Local\Programs\Python\Python38\lib\threading.py in _wait_for_tstate_lock(self, block, timeout)
1025 if lock is None: # already determined that the C code is done
1026 assert self._is_stopped
-> 1027 elif lock.acquire(block, timeout):
1028 lock.release()
1029 self._stop()
KeyboardInterrupt:
Thank you in advance.