Comments (1)
@cthoyt Because the ZINC database is so big, I cannot provide all of the files here. If you want to run it, you have to download all of the ZINC database by yourself and put all of the files in ZINC/ folder. The link is http://files.docking.org/2D/
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Related Issues (20)
- Package code and make pip installable HOT 1
- Error module 'rdkit.Chem' has no attribute 'MolFromSimles' HOT 4
- It will be great if you would like to provide some examples HOT 2
- Running Multitarget with smiles? HOT 3
- DrugEx-1.0 about figure6 HOT 2
- Zinc models HOT 3
- Link to Dataset.
- miss file /data/chembl_voc.txt HOT 3
- `environ.py` does not work HOT 1
- UnicodeDecodeError: 'ascii' codec can't decode byte 0x80 in position 63: ordinal not in range(128) HOT 1
- how to use or simply start? any example? HOT 1
- NameError: name 'Dataset' is not defined HOT 2
- No utils.canonicalize_list in Drug_ex v2.0 HOT 2
- No such file or directory: 'data/LIGAND_RAW.tsv' HOT 13
- RuntimeError: expected device cuda:0 and dtype Byte but got device cuda:0 and dtype Bool HOT 4
- AttributeError: 'int' object has no attribute 'predict_proba' HOT 2
- Error using designer with the default agent
- Keyerror has been occurred when I run pretrainer.py HOT 4
- MT_DNN HOT 1
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