mattragoza LiGAN issues

mattragoza / LiGAN

Deep generative models of 3D grids for structure-based drug discovery

GNU General Public License v2.0

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issues

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i wanna to know something about generate ligand

#68 1106280506Hx opened 4 months ago
0
Data link failure

#67 explorer1212 opened 10 months ago
0
Changes required to train the CGAN model

#66 dikshantsagar opened 11 months ago
0
Environment.yml isnt complete and libmolgrid git command fails

#65 GregorySchwing opened 11 months ago
3
KeyError: 'minimizedAffinity' in tests

#64 youngh81 opened 1 year ago
7
Changing parameters while testing the model

#63 mailanmi opened 1 year ago
6
Cannot use model with `fit_atoms: True`

#62 MaciejDzikowski closed 1 year ago
8
Get killed when running generate.py

#61 Layne-Huang opened 1 year ago
5
CUDNN Error (out of memory?): CUDNN_STATUS_EXECUTION_FAILED

#60 ecust-hc opened 1 year ago
2
Train_file and test_file are missing

#59 Layne-Huang closed 1 year ago
1
Get Stuck when runing generate.py

#58 zaixizhang opened 2 years ago
2
how I can export embeddings

#57 sll513 opened 2 years ago
3
Errors when run pytest tests

#56 lh12565 opened 2 years ago
12
Error when run cmake of libmogrid

#55 lh12565 closed 2 years ago
4
change configuration file for prior (no lig) sampling

#54 sll513 opened 2 years ago
1
tests ValueError: File does not exist: data/test_pockets/xxx

#53 zyx5256 closed 2 years ago
3
Segmentation Fault when running tests

#52 zyx5256 closed 2 years ago
1
Can not access to https://bits.csb.pitt.edu/files/ to download those files

#51 Hovi123123 closed 2 years ago
2
gnina minmize problem

#50 INHYEOKSONG closed 2 years ago
2
where is the output for generated molecules and matrix?

#49 sll513 closed 2 years ago
4
AttributeError: type object 'object' has no attribute 'dtype'

#48 mattragoza opened 2 years ago
9
Aborted (core dumped) when generate molecules

#47 Matheo-Chang closed 2 years ago
7
AttributeError when using generate.py

#46 Matheo-Chang closed 2 years ago
2
feedback about generated molecules

#45 ChengchengGutenTag closed 2 years ago
2
How to use PDB of Alphafold2 to drug discovery?

#44 lh12565 closed 2 years ago
3
I want to train a model with the data I have.

#43 INHYEOKSONG closed 2 years ago
2
cannot run example, hung at GetBestRMS in rdkit

#42 binzhougithub opened 2 years ago
3
cuda error

#41 INHYEOKSONG closed 2 years ago
1
How I can use pre-trained model to generate new chemistry with my pdb file (protein+ligand)

#40 sll513 closed 2 years ago
2
Conflict between RDKIT and conda-molgrid

#39 lh12565 closed 2 years ago
3
How to train model on multiple GPUs?

#38 shixiaojia closed 2 years ago
1
exist liGAN.model file?

#37 INHYEOKSONG closed 2 years ago
0
How to evaluate the model?

#36 Layne-Huang closed 2 years ago
5
Suppress ob warnings

#35 Dunni3 closed 2 years ago
0
valence error

#34 shixiaojia opened 2 years ago
0
"Aborted (core dumped)" error using tutorial for Generating molecules

#33 sll513 closed 2 years ago
3
colab crashed when loading data

#32 Neo-Flash closed 2 years ago
3
Training data format

#31 mengliu1998 closed 2 years ago
2
MemoryError at molgrid.ExampleProvider().next_batch()

#30 wxfsd closed 2 years ago
1
Segmentation fault (core dumped)

#29 Mingchenchen closed 2 years ago
8
model cannot be trained

#28 yuanqidu closed 2 years ago
31
model cannot be trained

#27 logconference closed 2 years ago
1
Expose GNINA executable

#26 RMeli closed 2 years ago
1
rd_mol_to_ob_mol conversion loses aromaticity information

#25 RMeli closed 1 year ago
1
Enable wandb to be used for metric logging in pytorch implementation

#24 Dunni3 closed 3 years ago
1
Allow conversion of a different RDKit conformer to OpenBabel molecule

#23 RMeli closed 2 years ago
0
Sulfonyl double bonds not retained in OB to RDKit conversion

#22 RMeli closed 1 year ago
2
Fix path to test files in test_atom_fitting.py

#21 RMeli closed 3 years ago
1
Compounds with biaryl or fused ring

#20 minami45 opened 3 years ago
0
Is the generated molecules really conditional on the receptor?

#19 yangxiufengsia closed 3 years ago
2