mattragoza/LiGAN

Issues

• i wanna to know something about generate ligand

  #68 opened 6 months ago by 1106280506Hx
  0

• Data link failure

  #67 opened a year ago by explorer1212
  0

• Changes required to train the CGAN model

  #66 opened a year ago by dikshantsagar
  0

• Environment.yml isnt complete and libmolgrid git command fails

  #65 opened a year ago by GregorySchwing
  3

• Error when run cmake of libmogrid

  #55 opened 2 years ago by lh12565
  4

• KeyError: 'minimizedAffinity' in tests

  #64 opened 2 years ago by youngh81
  6

• Sulfonyl double bonds not retained in OB to RDKit conversion

  #22 opened a year ago by RMeli
  2

• rd_mol_to_ob_mol conversion loses aromaticity information

  #25 opened a year ago by RMeli
  1

• CUDNN Error (out of memory?): CUDNN_STATUS_EXECUTION_FAILED

  #60 opened 2 years ago by ecust-hc
  2

• Get killed when running generate.py

  #61 opened 2 years ago by Layne-Huang
  5

• Changing parameters while testing the model

  #63 opened 2 years ago by mailanmi
  6

• Cannot use model with `fit_atoms: True`

  #62 opened 2 years ago by MaciejDzikowski
  8

• Train_file and test_file are missing

  #59 opened 2 years ago by Layne-Huang
  1

• Errors when run pytest tests

  #56 opened 2 years ago by lh12565
  12

• Get Stuck when runing generate.py

  #58 opened 2 years ago by zaixizhang
  2

• how I can export embeddings

  #57 opened 2 years ago by sll513
  3

• cuda error

  #41 opened 2 years ago by INHYEOKSONG
  1

• AttributeError: type object 'object' has no attribute 'dtype'

  #48 opened 2 years ago by mattragoza
  9

• Conflict between RDKIT and conda-molgrid

  #39 opened 2 years ago by lh12565
  3

• Aborted (core dumped) when generate molecules

  #47 opened 2 years ago by Matheo-Chang
  7

• change configuration file for prior (no lig) sampling

  #54 opened 2 years ago by sll513
  1

• where is the output for generated molecules and matrix?

  #49 opened 2 years ago by sll513
  4

• tests ValueError: File does not exist: data/test_pockets/xxx

  #53 opened 2 years ago by zyx5256
  3

• Segmentation Fault when running tests

  #52 opened 2 years ago by zyx5256
  1

• Can not access to https://bits.csb.pitt.edu/files/ to download those files

  #51 opened 2 years ago by Hovi123123
  2

• gnina minmize problem

  #50 opened 2 years ago by INHYEOKSONG
  2

• How to evaluate the model?

  #36 opened 2 years ago by Layne-Huang
  5

• Segmentation fault (core dumped)

  #29 opened 2 years ago by Mingchenchen
  8

• MemoryError at molgrid.ExampleProvider().next_batch()

  #30 opened 2 years ago by wxfsd
  1

• "Aborted (core dumped)" error using tutorial for Generating molecules

  #33 opened 2 years ago by sll513
  3

• model cannot be trained

  #28 opened 2 years ago by yuanqidu
  31

• cannot run example, hung at GetBestRMS in rdkit

  #42 opened 2 years ago by binzhougithub
  3

• AttributeError when using generate.py

  #46 opened 2 years ago by Matheo-Chang
  2

• feedback about generated molecules

  #45 opened 2 years ago by ChengchengGutenTag
  2

• How to use PDB of Alphafold2 to drug discovery?

  #44 opened 2 years ago by lh12565
  3

• I want to train a model with the data I have.

  #43 opened 2 years ago by INHYEOKSONG
  2

• How to train model on multiple GPUs?

  #38 opened 2 years ago by shixiaojia
  1

• How I can use pre-trained model to generate new chemistry with my pdb file (protein+ligand)

  #40 opened 2 years ago by sll513
  2

• exist liGAN.model file?

  #37 opened 2 years ago by INHYEOKSONG
  0

• valence error

  #34 opened 3 years ago by shixiaojia
  0

• Training data format

  #31 opened 3 years ago by mengliu1998
  2

• colab crashed when loading data

  #32 opened 3 years ago by Neo-Flash
  3

• model cannot be trained

  #27 opened 3 years ago
  1

• Compounds with biaryl or fused ring

  #20 opened 3 years ago by minami45
  0

• why 1024-D latent space?

  #18 opened 3 years ago by yangxiufengsia
  4

• Is the generated molecules really conditional on the receptor?

  #19 opened 3 years ago by yangxiufengsia
  2

• Can not run `generate.py` to generate molecules.

  #16 opened 3 years ago by MhDang
  2

• Sulfonyl group

  #15 opened 3 years ago by RMeli
  2

• SA_Score and NP_Score

  #17 opened 3 years ago by THUeeY
  1

• Rings without carbon

  #14 opened 4 years ago by RMeli
  2