luost26 / 3D-Generative-SBDD

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

luost26/3D-Generative-SBDD Issues

Clarification on Pocket2Mol model training with CrossDocked2020 dataset
Updated 5 months ago1
Cannot get valid molecule from running sample.py for a long time
Updated 2 years ago14
Issues about vina score calculation in docking.py
Closed 2 years ago1
Run sample.py failed: OSError: libc10_cuda.so: cannot open shared object file: No such file or directory
Updated 2 years ago1
How to evaluate the model?
Closed 2 years ago1
Reproducibility is not guaranteed
Closed 2 years ago1
generated molecules seem to be short
Closed 2 years ago
Could you share the codes of 'Linker Prediction' parts?
Closed 2 years ago2
IndexError: list index out of range
Closed 2 years ago
how to generate molecule from my protein?
Closed 2 years ago2
where is crossdocked_pocket10_name2id.pt??
Closed 2 years ago1
How to test the program by our own system
Closed 2 years ago4
FileNotFoundError: [Errno 2] No such file or directory: './data/crossdocked_pocket10_name2id.pt'
Closed 2 years ago1
error in sample.py
Updated 2 years ago1
The index of the dataset
Updated 2 years ago
can not run the sample.py
Closed 2 years ago8
Fail to load state dict when running sample.py
Closed 2 years ago3
Generated ligand poses are not in the protein pocket
Closed 2 years ago10
关于pocket文件的问题
Closed 2 years ago3
Information about dataset
Updated 2 years ago
data_id的取值
Closed 2 years ago
How to determine if the generated atoms/bonds are aromatic or not?
Closed 2 years ago2
Source code
Closed 2 years ago1