Typos & Request
zhongxiang117 opened this issue · 1 comments
- Doc about total degree, correct
... dim=5to... dim=8or simply remove it. - pos_ture, please search on this phase, it should be
pos_true, right?
Additionally, can the training scripts be released? Thanks!
other corrections:
In the read.me file:
cd /root/KarmaDock/utils
python -u virtual_screening_pipeline.py --ligand_smi /root/KarmaDock/DEKOIS2/pdk1/active_decoys.smi --protein_file /root/KarmaDock/DEKOIS2/pdk1/protein/pdk1_protein.pdb --crystal_ligand_file /root/KarmaDock/DEKOIS2/pdk1/protein/pdk1_ligand.mol2 --graph_dir /root/KarmaDock/DEKOIS2/pdk1/karmadock_liggraph --random_seed 2023
should have this argument: --mode generate_graph
cd /root/KarmaDock/utils
python -u virtual_screening_pipeline.py --protein_file /root/KarmaDock/DEKOIS2/pdk1/protein/pdk1_protein.pdb --crystal_ligand_file /root/KarmaDock/DEKOIS2/pdk1/protein/pdk1_ligand.mol2 --graph_dir /root/KarmaDock/DEKOIS2/pdk1/karmadock_liggraph --out_dir /root/KarmaDock/DEKOIS2/pdk1/karmadocked --score_threshold 50 --batch_size 64 --random_seed 2023 --out_uncoorected --out_corrected
should have this argument: --mode vs