Dear all,
I have a strange acedrg error. I usually run via command line for a set
of smiles.
If I run it from command line, the job runs, but acedrg writes only a
cif and not a pdb anymore.
If I run acedrg from the gui (ccp4i old gui) I get for any input (smiles
or cif) an error:
......
***************************************************************************
The program run with command:
/opt/software/CCP4/9.0/ccp4-9/bin/ccp4-python -m acedrg -c
/scratch/guenter/S100A9/glycine.cif -o
/home/guenter/PROJEKTE/NQR/152/152_14
has failed with error message
[19:31:32] non-ring atom 3 marked aromatic
***************************************************************************
#CCP4I TERMINATION STATUS 0 "[19:31:32] non-ring atom 3 marked aromatic"
#CCP4I TERMINATION TIME 13 Nov 2024 19:31:35
#CCP4I MESSAGE Task failed
Any input is appreciated.
Thanks and best regards, Guenter
########################################################################
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1
This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list
hosted by www.jiscmail.ac.uk, terms & conditions are available at
https://www.jiscmail.ac.uk/policyandsecurity/
