- SDF-file can be downloaded from DeLinker repository.
- SMILES and fragmentations can be downloaded here.
Download these files and save to the directory $CASF
and run script prepare.py
:
CASF=<define your directory>
mkdir -p $CASF
wget https://raw.githubusercontent.com/oxpig/DeLinker/master/analysis/casf_structures.sdf -O $CASF/casf_structures.sdf
wget https://raw.githubusercontent.com/oxpig/DeLinker/master/data/data_casf_final.txt -O $CASF/data_casf_final.txt
python -W ignore prepare.py --casf-dir $CASF