Pinned Repositories
ani-2x_results
Code to recreate the results in the ANI-2x publication
bitbirch
BitBIRCH clustering algorithm
cloud_haiku
Community-made poetry about infrastructure
khuddzu
molssi_devops_uf
personal_trainer
Personal ANI Training Engine
quantum_fruit_salad
"It's kind of a cosmic gumbo." A collection of code from my PhD candidacy.
REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
bitbirch
BitBIRCH clustering algorithm
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.
khuddzu's Repositories
khuddzu/bitbirch
BitBIRCH clustering algorithm
khuddzu/cloud_haiku
Community-made poetry about infrastructure
khuddzu/khuddzu
khuddzu/molssi_devops_uf
khuddzu/personal_trainer
Personal ANI Training Engine
khuddzu/quantum_fruit_salad
"It's kind of a cosmic gumbo." A collection of code from my PhD candidacy.
khuddzu/stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES