guanjq/targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
Python
Issues
- 20
ZeroDivisionError in evaluation
#6 opened by hxu105 - 0
settings in training.yml
#21 opened by Samuel-gwb - 0
Questions about data preprocessing
#19 opened by koalaaaaaaaaa - 0
- 0
how to get the batch.ligand_element_batch
#17 opened by 545487677 - 0
the error while running sample_for_pocket
#16 opened by MachineGUN001 - 0
Jensen-Shannon divergence
#15 opened by pearl-rabbit - 0
Questions about pretrained models.
#14 opened by hello-maker - 2
A Bug with the Estimation of Pocket Size
#13 opened by linhaowei1 - 5
in case of my own binding complex
#12 opened by rokieplayer20 - 2
binding affinity embedding dimesion issue
#11 opened by rokieplayer20 - 2
EGNN re-training
#10 opened by Dornavineeth - 7
- 0
- 1
如何对在对指定的一个口袋进行采样后将结果转换为sdf文件?
#8 opened by InvincibleZZH - 1
The dimension of time embedding
#4 opened by liguanlue - 1
- 1
FileNotFoundError: [Errno 2] No such file or directory: './data/crossdocked_v1.1_rmsd1.0_pocket10/index.pkl'
#3 opened by yyou1996 - 0
result to mol?
#2 opened by orgw