Pharmacophore modeling tool use PSearch(https://github.com/meddwl/psearch).
Batch pharmacophore screening use script pharm_screen
.
- pip install psearch
- pip install pmapper == 0.3.1
- 1 prepare_datatset -i $PROJECT_DIR/input.smi -c 4
- 2 psearch -p $PROJECT_DIR -c 4
- 3 python pharm_screen.py --screen_path `` --prepare_db '' --screen_db '' --file_label '' --pharms '' --cpus ''