patwalters Goto Github PK

faiss_kmeans

K-Means clustering of molecules with the FASS library from Facebook AI Research

fep_ti_comparison

Further analysis of the data in https://chemrxiv.org/articles/Validation_of_AMBER_GAFF_for_Relative_Free_Energy_Calculations/7653434

fragment_expansion

Software tools for fragment-based drug discovery (FBDD)

free-wilson

An implementation of the Free-Wilson SAR analysis method using the RDKit

gpu_kmeans

GPU KMeans example

interaction_fingerprints

Some experiments with interaction fingerprints

interactive_plots

Interactive plots with chemical structures

jcamd_model_comparison

Code to accompany Comparing Classification Models - A Practical Tutorial

jcheminform

Repository to track public questions, comments, feature requests, etc.

kekulescope

A slight refactoring of https://github.com/isidroc/kekulescope

kmeans

K-means clustering

learning_cheminformatics

Resources for Learning Cheminformatics with the RDKit

maximum_correlation

Code to accompany my blog post "How Good Can (Should) My Model Be"

metk

Model Evaluation Toolkit

ml_drug_discovery_validation_sets

Validation sets, and associated commentary, for machine learning in drug discovery

molfeat_llm_examples

Some explorations of LLMs using Molfeat

mpro_analysis

Code to accompany my blog post Analyzing the SARS-CoV-2 Main Protease (MPro) Structures

mutiple-comparisons

Code to accompany my blog post Multiple Comparisons, Non-Parametric Statistics and Post-Hoc Tests

neighbors

batch search for compound neighbors

ngfp_benchmark

Benchmark Tests of Neural Graph Fingerprints

notebook_share

patwalters.github.io

plotting_distributions

Code to accompany my blog post on plotting distributions

practical_cheminformatics_posts

Practical Cheminformatics Blog Posts

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

practicalcheminformatics

protein_tools

pw_soapgp

Molecular Property Prediction using GP with a SOAP kernel

qsar

Simple ML model for performing QSAR

rapids_cheminformatics

Some demos using Nvidia RAPIDS for Cheminformatics