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Info on using ZINC-22 3D building in singularity.
how to use the singularity image
ok, the image is @ /nfs/home/xyz/soft/build3d.img so, to run it, do the following:
LICENSE_DIR= ((((whatever you want it to be)))) export OE_LICENSE=$LICENSE_DIR/oe-license.txt (((((or whatever it is called))))) export CHEMAXON_LICENSE_URL=$LICENSE_DIR/jchem-license.cxl
export OUTPUT= ((((some directory on the nfs where output is going)))) export INPUT= ((((some directory on nfs where input resides)))) export LOGGING= ((((wherever logs should go)))) export SGE_TASK_ID=((((whatever you want, the script will evaluate the SGE_TASK_ID'th entry in $(find -type f $INPUT | sort) )))) export SGE_JOB_ID=test
singularity run build3d.img
how to build the singularity image
Ben, we should write how you did it here.
Ben Wong wrote a page on Singularity.