roncv

black

The uncompromising Python code formatter

the-monospace-web

A minimalist design exploration

Awesome_Math_Books

TikZ

Complete collection of my PGF/TikZ figures.

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

bionemo-framework

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

DiffLinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

plinder

Protein Ligand INteraction Dataset and Evaluation Resource

misato-dataset

Fragmenstein

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

so3lr

SO3krates and Universal Pairwise Force Field for Molecular Simulation

grand

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

KinFragLib

Kinase-focused fragment library

SMSD

SMSD is a Java library for detecting Maximum Common Subgraphs (MCS) and substructures between small molecules.

ParaMol

A Package for Parametrization of Molecular Mechanics Force Fields

GraphRXN

GraphRXN

FragNet

A Graph Neural Network for molecular property prediction with four levels of Interpretability.

FragNet

Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs

plipify

LBS-comparison

This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools

MAGPIE

MAGPIE

frankenrocs

fragment-ranking

A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results of fragment screens on many diverse targets, this method has been shown to select a set of functionally diverse fragments that can get information more efficiently from new targets.

uq-for-al-on-graphs

Official implementation of our paper "Uncertainty for Active Learning on Graphs"

misato-affinity

hindsight-public

Sociable-fragment-library-design

The design of a fragment library that is sociably poised for the XChem in house synthesis robot