iSIM-sigma

Authors: Kenneth Lopez Perez [email protected] Ramon Miranda Quintana [email protected] Bill Zhao

Institution: University of Florida

This repository, maintained by the Miranda-Quintana group, includes scripts and notebooks used for the publication.

Important Note

Before using the fingerprints, ensure that you decompress them using gzip. This step is crucial for proper functionality.

For further details, refer to the documentation or contact the authors.

Name		Name	Last commit message	Last commit date
Latest commit History 14 Commits
ecfp4		ecfp4
figures		figures
isim_sigma		isim_sigma
isim_sigma_results		isim_sigma_results
maccs		maccs
rdkit		rdkit
README.md		README.md
chembl_33_np.npy.gz		chembl_33_np.npy.gz
comp_sim_timing.py		comp_sim_timing.py
errors_random.py		errors_random.py
isim_sigma_RR.ipynb		isim_sigma_RR.ipynb
isim_sigma_birch.ipynb		isim_sigma_birch.ipynb
isim_sigma_chunks.py		isim_sigma_chunks.py
isim_sigma_example.ipynb		isim_sigma_example.ipynb
isim_sigma_random_errors.ipynb		isim_sigma_random_errors.ipynb
isim_sigma_sampling.ipynb		isim_sigma_sampling.ipynb
isim_sigma_size.py		isim_sigma_size.py
random_timing.py		random_timing.py
requirements.txt		requirements.txt
strat_sampling_timing.py		strat_sampling_timing.py