No-frills command-line SMARTS substructure search for DSSTOX
usage: dtxsmarts.py [-h] [-s [SUBS ...]] [-m MODE] -u USER -p PWD -l LOC -t TOFILE
desc: a command-line utility that identifies structures from DSSTOX using a given set of substructures
options:
-h, --help show this help message and exit
-s, --subs [SUBS ...]
SMARTS substructure query strings
-m, --mode MODE ALL (default, match all substructures) or ANY (match any substructure)
-u, --user USER DSSTOX database username
-p, --pwd PWD DSSTOX database password
-l, --loc LOC DSSTOX database location/hostname
-t, --tofile TOFILE XLSX filename to write output
.\dtxsmarts -u YOUR_DSSTOX_USERNAME -p YOUR_DSSTOX_PASSWORD -l mysql-ip-m.epa.gov -s "B(F)(F)(F)F" "C1CCCCC1" -t tetrafluoroborate_and_cyclohexyl.xlsx -m ALL
.\dtxsmarts -u YOUR_DSSTOX_USERNAME -p YOUR_DSSTOX_PASSWORD -l mysql-ip-m.epa.gov -s "B(F)(F)(F)F" "C1CCCCC1" -t tetrafluoroborate_or_cyclohexyl.xlsx -m ANY
dtxsmarts -u YOUR_DSSTOX_USERNAME -p YOUR_DSSTOX_PASSWORD -l mysql-ip-m.epa.gov -s B(F)(F)(F)F C1CCCCC1 -t tetrafluoroborate_and_cyclohexyl.xlsx -m ALL
dtxsmarts -u YOUR_DSSTOX_USERNAME -p YOUR_DSSTOX_PASSWORD -l mysql-ip-m.epa.gov -s B(F)(F)(F)F C1CCCCC1 -t tetrafluoroborate_or_cyclohexyl.xlsx -m ANY
py dtxsmarts.py -u YOUR_DSSTOX_USERNAME -p YOUR_DSSTOX_PASSWORD -l mysql-ip-m.epa.gov -s B(F)(F)(F)F C1CCCCC1 -t tetrafluoroborate_and_cyclohexyl.xlsx -m ALL
py dtxsmarts.py -u YOUR_DSSTOX_USERNAME -p YOUR_DSSTOX_PASSWORD -l mysql-ip-m.epa.gov -s B(F)(F)(F)F C1CCCCC1 -t tetrafluoroborate_or_cyclohexyl.xlsx -m ANY