AExOp

AExOp-DCS: Algorithm to Explore and Optimize Molecular Descriptor Configuration Spaces

Requirements
Java 1.8

Usage
java -jar AExOp-DCS.jar –help

usage: cmd [-a ] [-c ] [-e ] [-h] [-i] [-p ] [-s ] [-v]

-a, –arch SERIAL for a serial execution or MULTICORE for a parallel execution

-c, –csvfile output, path to csv file

-e, –endpoint property target

-d, –debug create logs folder for save application logs

-h, –help Show this help and exit

-i, –info print project configuration

-p, –project path to project file .qproj

-s, –sdffile input, path to sdf file

-v, –version show the version and exit

Example
java -jar AExOp-DCS.jar.jar -p proj_25D_100MD.qtproj -s ace_COR3D_training.sdf -c subset.csv -e Activity -d

After starting the execution, two folders will create: generated_descriptors and logs. The former will have the list of each computed and considered MDs for every family, whereas the latter is created if -d option is set.

AExOp-DCS
Download Now!88 Downloads