luwei0917 DynamicBind issues

luwei0917 / DynamicBind

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

MIT License

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issues

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Structural relaxation bug: Several rank structures are not generated with relaxation

#39 teopopescu opened 15 hours ago
0
LM embeddings for complex did not have the right length for the protein

#38 liyue9129 opened 2 weeks ago
5
Same protein, same substrate, but with different affinities in docking results

#37 jinj-github opened 1 month ago
1
Files for split_train, split_valid, and split_test arguments

#36 TangYiChing opened 1 month ago
1
Covalent docking

#35 Ruibin-Liu opened 1 month ago
0
批量对接失败，CUDA_tensor_histogram failed to get free global memory

#34 wh277 opened 1 month ago
0
Test example takes forever

#33 agarrubio opened 2 months ago
2
Segmentation Faut (core dumped)

#32 Anupam-5 opened 2 months ago
1
Specifying multiple ligands simultaneously

#31 faraguna-ginkgo opened 3 months ago
0
Results intepretation for HTS ranking

#30 Le-Phung-Hien opened 4 months ago
1
RuntimeError: no cross edge found

#29 zersalsion opened 4 months ago
0
Can not run DynamicsBind due to Error

#28 GM-33 opened 4 months ago
0
Does the coarse-grained representation remove double/triple bonds in ligands?

#27 ballaneypranav opened 4 months ago
1
Metal ions

#26 minws13 closed 4 months ago
1
Movie generation ligand protein clashes

#25 Jnelen opened 5 months ago
0
GPU requirements

#24 MorganCThomas closed 5 months ago
2
Could not find the MDT dataset

#23 bwang-ecnu opened 6 months ago
0
problem: No compatible CUDA device is available

#22 CLG68 opened 6 months ago
0
How to import ligand with "name" column in ligand.csv

#21 stan1233 opened 7 months ago
4
No such file or directory: 'data/PDBBind_af2_aligned.csv'

#20 wangjx22 opened 7 months ago
0
parser.add_argument('--relax_python', type=str, default='/home/zhangjx/anaconda3/envs/relax/bin/python', help='point to the python in relax env.')

#19 wangjx22 closed 7 months ago
0
Question of the coordinate difference between the given ".sft/.pdb" files and the original ".sft/.pdb" files

#18 resistzzz opened 8 months ago
1
What is the data group "remove" in the given "d3_with_clash_info.csv" file?

#17 resistzzz opened 8 months ago
1
ValueError: zero-size array to reduction operation minimum which has no identity

#16 shafayetrahat opened 8 months ago
0
pro_ema_inference_epoch138_model.pt missing

#15 cjy818github opened 8 months ago
1
Results analysis

#14 chemgirl97 closed 8 months ago
3
Error messages and pro_ema_inference_epoch138_model.pt not found

#13 CLG68 closed 8 months ago
5
File not found: pro_ema_inference_epoch138_model.pt

#12 phupe closed 9 months ago
3
relax environment issues

#11 wangy9711 closed 9 months ago
1
No Output Files Saved in results/test Directory After run_single_protein_inference.py Execution

#10 yukisoya opened 9 months ago
1
Questions about no 'workdir' and trained models

#9 zzz14 opened 9 months ago
2
Questions about retraining DynamicBind

#8 Nobody-Zhang opened 9 months ago
0
ImportError: DLL load failed while importing rdmolfiles:

#7 JeongSooNa opened 10 months ago
1
No module named 'parmed.utils.six.moves'

#6 surendraphd opened 11 months ago
0
error, while running

#5 surendraphd closed 9 months ago
1
Latest Weights?

#4 bio-rat closed 11 months ago
1
OSError: libc10_cuda.so: cannot open shared object file: No such file or directory

#3 bio-rat closed 11 months ago
0
Missing code

#2 amrhamedp closed 11 months ago
1
预印本中的问题

#1 2023ComputBio closed 1 year ago
3