Layne-Huang/PMDM

Issues

• Some packages in mol.yml are incorrect, such as cudatoolkit, geometric, scatter, etc

  #13 opened 21 days ago by Lumen97
  1

• Missing File for training

  #6 opened 21 days ago by kskim-phd
  3

• Description of cut pocket process

  #31 opened 2 months ago by ReddysLab
  3

• There is no prepare_receptor4.py in the evaluation/ directory

  #30 opened 2 months ago by ReddysLab
  1

• There is no evaluate.py function

  #29 opened 2 months ago by ReddysLab
  1

• miss data/2VUKcut10/2VUKcut10_pocket.pdb

  #32 opened 2 months ago by TimothyChen225
  0

• Read ligand sdf file error

  #28 opened 2 months ago by xiangwenkai
  0

• mat1 and mat2 shapes cannot be multiplied (389x10 and 8x128)

  #27 opened 3 months ago by chefbaker4
  2

• How to generate bond

  #26 opened 4 months ago by HITzhongyu
  2

• How to sample small molecules for a specific pocket in a PDB file？

  #25 opened 4 months ago by Yuhan-Fei
  2

• sample_linker doesn't add atoms totally in the broken site

  #23 opened 5 months ago by BLEACH366
  1

• How to generate .lmdb and .pt file before training?

  #24 opened 4 months ago by Yuhan-Fei
  1

• Unexpected Results in Sampling for Custom Pockets

  #21 opened 5 months ago by nickyoungforu
  4

• sample_frag.py doesn't keep the seed frag fixed

  #16 opened 5 months ago by BLEACH366
  9

• sample_for_pdb.py error

  #22 opened 5 months ago by kathyli2023
  3

• Inquiry on Utilizing Your Trained Model for Molecule Generation in Protein Pockets

  #19 opened 5 months ago by gibhdyw
  7

• No matching distribution found for mkl==2017.0.3

  #20 opened 5 months ago by CADDfarmer
  1

• Code Issue

  #17 opened 5 months ago by HITzhongyu
  1

• ValueError: too many values to unpack (expected 2)

  #12 opened 5 months ago by Kartinaa
  7

• Training loss does not decrease

  #15 opened 6 months ago by Xinheng-He
  6

• Training loss does not decrease

  #14 opened 5 months ago by Xinheng-He
  0

• Inquiry about GPU Memory Requirements for Running Pre-trained Model

  #9 opened 6 months ago by OrientCCC
  3

• checkpoint file for testing

  #7 opened 6 months ago by wenchangzhou-qtx
  8

• generate novel molecules from a seed fragment using sample_frag.py

  #8 opened 6 months ago by wenchangzhou-qtx
  13

• ImportError, libtorch_cuda.so: undefined symbol

  #5 opened 6 months ago by kolmorgan
  17

• ModuleNotFoundError: No module named 'utils.sample'

  #4 opened 6 months ago by MKCarter
  1

• Missing File in Training Process

  #2 opened 6 months ago
  1

• About mol.yml

  #1 opened 6 months ago
  2

• fail to run sample_for_pdb.py

  #10 opened 6 months ago by MachineGUN001
  16

• Bugs in sample_linker.py

  #11 opened 6 months ago by FeilongWuHaa
  4

• Missing geometry.py in the models folder when sample molecules for given customized pockets

  #3 opened 6 months ago by FeilongWuHaa
  2