.gitignore

# Ignore the pycache files: 
*.pyc
*.pyo
.pytest_cache
__pycache__/
.vscode


# Temporarly remove test yml file
.github/workflows/tests.yml


# Ignore all __pycache__ folders in the entire project
**/__pycache__/



# Ignore the folder with all the saved model weights: 
src/Diffusion/Clean_lightning/*
src/Diffusion/Notebooks
src/Diffusion/RGD1_dataset_weights/

old_Struff

# Remove pbs scripts
*.pbs

weights_and_samples/
data/Dataset_W93/stereo_mols
data/Dataset_W93/ONE_stereo_centres
data/Dataset_RGD1/data/Clean_Geometries/
data/Dataset_RGD1/data/Multiple_TS/
data/Dataset_RGD1/data/Single_and_Multiple_TS/
data/Dataset_generated_samples_classifier/Clean/
data/Dataset_RDKIT/data/Clean_Geometries/
data/Dataset_RDKIT/data/Optimised_Geometries

guided_samples

Samples

# Model folders: 
trained_models/Model_with_DMAE_loss_each_sample_of_bactch_and_mse_3000_epochs
trained_models/Model_with_DMAE_loss_each_sample_of_bactch_and_mse
trained_models/RDKIT
trained_models/RDKIT_dataset
trained_models/RDKIT_dataset_3000
trained_models/RDKIT_dataset_dmae

trained_classifier
RDKIT_dataset_3000

# Ignore Build stuff: 
build
TS_DiffuGen.egg-info
dist

# Ignore Pytorch Lightning / WandB stuff: 
lightning_logs
wandb


# Ignore .tar files
*.tar.gz

# Ignore .H5 files
*.h5

# Ignore all Notebooks: 
*.ipynb

# Ignore reaction files in wb97xd3 folder
data/Dataset_W93/data/TS/wb97xd3/*

# Ignore the Clean Geometries:
data/Dataset_W93/data/Clean_Geometries/*


W93_dataset_weights