Command line utilities¶
After installation of pmapper the following utilities can be invoked from the command line.
get_pharm_counts¶
usage: get_pharm_counts [-h] -i input.smi -o output.txt [-c INTEGER] [-v]
Count the number of pharmacophore features of each type.
optional arguments:
-h, --help show this help message and exit
-i input.smi, --in input.smi
input SMILES file. Should contain mol title as a
second field. Fields are tab-separated. No header.
-o output.txt, --out output.txt
output text file with calculated number of features.
If input molecules cannot be parsed NA values will be
inserted in output.
-c INTEGER, --ncpu INTEGER
Number of CPU cores to use. Default: 1.
-v, --verbose print progress to STDERR.