xavierchee

Issues with Generating Molecules with MolGAN

8

**Good morning, i've been following the codes in the tutorial and noticed this issue when running the codes at** In[14]: gan.fit_gan(iterbatches(25), generator_steps=0.2, checkpoint_interval=5000) generated_data = gan.predict_gan_generator(1000) **The error message was:**...

Installation issues

1

Dear team, i tried the code below pip install torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric==2.0.4 -f https://data.pyg.org/whl/torch-1.11.0+cu117.html but i got the following error ``` Looking in links: https://data.pyg.org/whl/torch-1.11.0+cu117.html Collecting torch-scatter Downloading...

SDF files fail to run using Ligand Index

7

Hello, i used a file containing SDF file path like the following: ./TEMP_sdf_ligands/Z319894772.sdf ./TEMP_sdf_ligands/Z644871422.sdf ./TEMP_sdf_ligands/Z236962782.sdf ./TEMP_sdf_ligands/Z225356194.sdf ./TEMP_sdf_ligands/Z221152452.sdf ./TEMP_sdf_ligands/Z32845729.sdf ./TEMP_sdf_ligands/Z32879865.sdf ./TEMP_sdf_ligands/Z2793291129.sdf ./TEMP_sdf_ligands/Z2793398822.sdf ./TEMP_sdf_ligands/Z608646848.sdf ./TEMP_sdf_ligands/Z3231330333.sdf ./TEMP_sdf_ligands/Z3231230030.sdf ./TEMP_sdf_ligands/Z1598562232.sdf ./TEMP_sdf_ligands/Z1403323503.sdf ./TEMP_sdf_ligands/Z1262485176.sdf However, i received...

Could Uni-Dock parse an SDF ligand file containing multiple ligands?

1

Could Uni-Dock parse an SDF ligand file containing multiple ligands? Thank you.