Comments (1)
python main_eval.py --data-dir [directory storing data hdf and csv files] --mlhdf-fn [hdf file name] --model-path [full path to model checkpoint file (.pth)] --complex-type [1: crystal, 2: docking]
to me it is not evident from your publication how do I get from a standard format such as a receptor in pdb and ligands in mol2 files and end up with "directory storing data hdf and csv files".
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Related Issues (14)
- Checkpoints broken link HOT 2
- How can I download "INDEX_core_data.2016" from PDBbind_2016_plain_text_index? HOT 1
- Where / how to get the pose files: *_ligand_pose_*.mol2 HOT 1
- All the data file variables/arguments are linked to "/p/lscratchh/jones289/data/". How were the hdf file generated?
- Training Data
- the core dataset HOT 10
- parallel_chimera_preprocess_pdbbind_2018_refined_docking.sh HOT 1
- Reference file is missing
- model/fusion/main_fusion_pdbbind.py is missing
- Incomplete data processing HOT 1
- Can pytorch version 3dcnn reproduce the results of paper? HOT 1
- Why `partialchrage` of pocket or ligand should not be ALL 0? HOT 2
- How can I use Deepfusion to predict the binding affinity of a new complex HOT 3
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