ChEMBL_Structure_Pipeline icon indicating copy to clipboard operation
ChEMBL_Structure_Pipeline copied to clipboard

Published 20 hours ago • verified publisher icon chembl

It would be nice to have a command line wrapper exe

Open UnixJunkie opened this issue 5 years ago • 1 comments

For example:

std -i input.smi -o output_std.smi [-np NPROCS]

The option to process molecules in parallel on a given number of CPUs is also for people working with large files.

UnixJunkie avatar Feb 25 '20 07:02 UnixJunkie

there is a PR for this one!

UnixJunkie avatar Jan 17 '22 03:01 UnixJunkie