gcorso DiffDock issues - Githubissues

gcorso / DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

https://arxiv.org/abs/2210.01776

MIT License

974 stars 238 forks source link

issues

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Error : terminate called after throwing an instance of 'std::system_error'

#239 makkyle opened 1 day ago
0
Logger index error out of range

#238 srilekha1993 opened 1 week ago
0
ValueError: No edges and no nodes

#237 srilekha1993 opened 1 week ago
0
Add __init__ files to all python modules

#236 burn-in-soul opened 1 week ago
0
Web UI 'Samples Per Complex' Input Not Reflecting Changes

#235 pgarrett-scripps opened 2 weeks ago
0
Float division by zero on CUDA memory outage

#234 Linus-XZX opened 2 weeks ago
0
bfloat16 version of Diffdock

#233 srilekha1993 opened 2 weeks ago
0
Side chains relevance in DiffDock predictions

#232 juangaropascual opened 3 weeks ago
0
errors when to run inference.py with vesion 1.1.2

#231 MachineGUN001 closed 4 weeks ago
1
Running without docker

#230 agarrubio closed 1 month ago
1
Failed on different complexes for inference.py on CPU and GPU are different for different batch size

#229 srilekha1993 opened 1 month ago
4
Installation failed (Openfold, CUDA issues)

#228 Moricant opened 1 month ago
3
_LinAlgErr when running inference

#227 ingcoder opened 1 month ago
2
Running inference on multiple GPUS

#226 baksh97 opened 1 month ago
1
installation problem/ running interface python : No module named 'torch' (How to install torch and its dependencies properly?)

#225 Sinsilcobio opened 1 month ago
1
How to replicate results?

#224 123sjbsjb opened 1 month ago
1
error while running the inference example

#223 velocirraptor23 closed 1 month ago
3
fix a typo

#222 satishgaurav closed 1 month ago
0
Training large models using train.py

#221 haotianteng opened 1 month ago
0
Fix range error due to inconsistent rotable_bonds.

#220 Nobody-Zhang closed 2 months ago
2
a problem with running Graphical UI

#219 123sjbsjb closed 1 month ago
2
vectorize so3, so that I don't have to wait for 20 minutes

#218 tornikeo closed 2 months ago
2
Problem with openfold installation.

#217 zeqri opened 2 months ago
2
spyrmsd dependency, why not installed with pip ?

#216 polo9719 closed 1 month ago
1
The "skip" issue encountered after running the inference

#215 AIM132 closed 3 weeks ago
7
Add CUDA 12.1 installation guide

#214 mainguyenanhvu closed 2 months ago
0
Installation issue

#213 SaveenaSolanki opened 2 months ago
4
Anyway to dock many ligands with the same protein instead of loading the same protein everytime?

#212 sky1ove opened 2 months ago
2
RuntimeError: Error(s) in loading state_dict for CGModel: Missing key(s) in state_dict: "lig_node_embedding.additional_features_embedder.weight"

#211 rytakahashi opened 2 months ago
0
FileNotFoundError: [Errno 2] No such file or directory: './workdir/v1.1/score_model/model_parameters.yml'

#210 rytakahashi closed 2 months ago
1
Invalid characters in fasta sequence

#209 srilekha1993 opened 3 months ago
0
nan value filled SDF files being produced by DiffDock

#208 KeaunAmani opened 3 months ago
1
DiffDock command line argument

#207 KeaunAmani opened 3 months ago
0
GPU memory is used while running inference.py changing the device to cpu

#206 srilekha1993 opened 3 months ago
1
DiffDock-S + CB release

#205 son-h-pham closed 2 months ago
1
file missing in data folder

#204 ssalaniwal opened 3 months ago
1
installation issue

#203 ssalaniwal opened 3 months ago
3
FileNotFoundError: [Errno 2] No such file or directory: 'data/BindingMOAD_2020_ab_processed_biounit/moad_sequences_new'

#202 srilekha1993 closed 3 months ago
1
issue in the diffdock environment created from .yaml

#201 SoodabehGhaffari opened 3 months ago
5
Struggling to replicate PDBBind results

#200 nkami closed 3 months ago
5
Chain length limited to 1022

#199 polo9719 closed 2 months ago
2
Moad dataset broken archive

#198 rpowalski opened 3 months ago
4
Problem running the inference using .csv file as input

#197 starwingc closed 3 months ago
2
Executes but quickly leads to "Expected all tensors to be on the same device"

#196 wwchen256 closed 3 months ago
1
PDBConstructionWarning and error code: 2

#195 maciejwisniewski-drugdiscovery opened 4 months ago
0
Question on how to use the evaluate.py

#194 starwingc closed 3 months ago
2
Failing to run Openfold when providing protein sequence (using Docker image)

#193 mikael-h-christensen closed 2 months ago
0
as for the input pdb file, with or withg original ligand in this new version

#192 MachineGUN001 opened 4 months ago
0
Correct default `data_dir` in `esm_embedding_preparation.py`

#191 amorehead closed 2 months ago
0
DiffDock v1.1 cannot read Amber residue names for the histidine amino acid residue

#190 polo9719 opened 4 months ago
1