Comments (1)
https://github.com/luost26/3D-Generative-SBDD/blob/main/utils/docking.py
provides helper functions to evaluate binding affinities of the generated molecules.
The methods for computing SA, QED scores can be found in previous work.
from 3d-generative-sbdd.
Related Issues (20)
- can not run the sample.py HOT 8
- The index of the dataset
- Reproducibility is not guaranteed HOT 1
- how to generate molecule from my protein? HOT 2
- error in sample.py HOT 1
- FileNotFoundError: [Errno 2] No such file or directory: './data/crossdocked_pocket10_name2id.pt' HOT 1
- IndexError: list index out of range
- where is crossdocked_pocket10_name2id.pt?? HOT 1
- Could you share the codes of 'Linker Prediction' parts? HOT 2
- generated molecules seem to be short
- Run sample.py failed: OSError: libc10_cuda.so: cannot open shared object file: No such file or directory HOT 1
- Issues about vina score calculation in docking.py HOT 1
- Clarification on Pocket2Mol model training with CrossDocked2020 dataset HOT 1
- Cannot get valid molecule from running sample.py for a long time HOT 14
- How to test the program by our own system HOT 4
- Generated ligand poses are not in the protein pocket HOT 10
- Information about dataset
- 关于pocket文件的问题 HOT 3
- Fail to load state dict when running sample.py HOT 3
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from 3d-generative-sbdd.