Hi all,
Running "examples/basic_example/sample_input.ini" fails. Error message "SAVEPOINTS is not a valid parameter", details below. Any way to save the pocket field-points?
Thanks in advance!
Akim
Installation:
- Ubuntu-20.04.6, anaconda-24.1.12: create new environment with python=2.7
- re-install pip: curl https://bootstrap.pypa.io/pip/2.7/get-pip.py -o get-pip.py; python2.7 get-pip.py --force-reinstall
- pip install povme
Full error message:
"Exception: SAVEPOINTS is not a valid parameter. Valid parameters are: set(['OUTPUTFILENAMEPREFIX', 'SEEDSPHERE', 'LOADSEEDPOINTSFILENAME', 'NUMFRAMES', 'MAXGROWITERATIONS', 'DEFINEPOCKETBYLIGAND', 'INCLUSIONSPHERE', 'INCLUSIONBOX', 'GRIDSPACING', 'SEEDBOX', 'NUMPROCESSORS', 'EXCLUSIONBOX', 'DISTANCECUTOFF', 'COMPRESSOUTPUT', 'PDBFILENAME', 'LOADINCLUSIONPOINTSFILENAME', 'CONVEXHULLEXCLUSION', 'EXCLUSIONSPHERE', 'INCLUSIONCYLINDER', 'CONTIGUOUSPOINTSCRITERIA'])"
Hi all,
Running "examples/basic_example/sample_input.ini" fails. Error message "SAVEPOINTS is not a valid parameter", details below. Any way to save the pocket field-points?
Thanks in advance!
Akim
Installation:
Full error message:
"Exception: SAVEPOINTS is not a valid parameter. Valid parameters are: set(['OUTPUTFILENAMEPREFIX', 'SEEDSPHERE', 'LOADSEEDPOINTSFILENAME', 'NUMFRAMES', 'MAXGROWITERATIONS', 'DEFINEPOCKETBYLIGAND', 'INCLUSIONSPHERE', 'INCLUSIONBOX', 'GRIDSPACING', 'SEEDBOX', 'NUMPROCESSORS', 'EXCLUSIONBOX', 'DISTANCECUTOFF', 'COMPRESSOUTPUT', 'PDBFILENAME', 'LOADINCLUSIONPOINTSFILENAME', 'CONVEXHULLEXCLUSION', 'EXCLUSIONSPHERE', 'INCLUSIONCYLINDER', 'CONTIGUOUSPOINTSCRITERIA'])"