Pinned Repositories
chem_tutorial
Free-Wilson
An implementation of the Free-Wilson SAR analysis method using the RDKit
practical_cheminformatics_posts
Practical Cheminformatics Blog Posts
practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
rd_filters
A script to run structural alerts using the RDKit and ChEMBL
resources
A Highly Opinionated List of Open Source Cheminformatics Resources
TS
Thompson Sampling
useful_rdkit_utils
Some useful RDKit functions
workshop
PatWalters's Repositories
PatWalters/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
PatWalters/useful_rdkit_utils
Some useful RDKit functions
PatWalters/rd_filters
A script to run structural alerts using the RDKit and ChEMBL
PatWalters/practical_cheminformatics_posts
Practical Cheminformatics Blog Posts
PatWalters/TS
Thompson Sampling
PatWalters/resources_2025
Machine Learning in Drug Discovery Resources 2024
PatWalters/active_learning_tutorials
In process work on active learning tutorials
PatWalters/frankenrocs
PatWalters/drug_like
Comparing methods for identifying drug-like molecules
PatWalters/benchmark_gp
Benchmarking Gaussian Process Regression on the MoleculeACE dataset
PatWalters/beyond_lipinski
Looking at drug properties over time
PatWalters/benchmark_map4
Benchmarking the MAP4 fingerprint in regression models
PatWalters/ring_systems
Tools for identifying ring_systems
PatWalters/ml_benchmark
PatWalters/patwalters.github.io
PatWalters/RIPS
PatWalters/datafiles
PatWalters/iSIM
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
PatWalters/PatWalters
PatWalters/rdkit
The official sources for the RDKit library
PatWalters/benchmark
Some benchmarking examples
PatWalters/eval_wildwood
A quick evaluation of WildWood: a new Random Forest algorithm
PatWalters/molfeat_llm_examples
Some explorations of LLMs using Molfeat
PatWalters/delta_learning
PatWalters/delta_learning_lgbm_comparison
Comparing traditional and delta learning with LightGBM
PatWalters/frankenrocs_figures
FrankenROCS figures
PatWalters/pdbbind_timesplit
PatWalters/skills-github-pages
My clone repository
PatWalters/test
A quick test project
PatWalters/ts_benchmark