davidesala

MMGX

MMGX: Multiple Molecular Graph eXplainable Discovery

rdkit_blog

RDKit related blog posts, notebooks, and data.

SyntheMol

Combinatorial antibiotic generation

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Freecurve_labs_arrow-nn_suite

DrugEx

De Novo Drug Design with RNNs and Transformers

chemcrow-public

Chemcrow

DeepDelta

DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict property differences between two molecules.

ChemDataExtractor

Automatically extract chemical information from scientific documents

gptchem

AF2_GPCR_Kinase

A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2

google-research

Google Research

shephard-data

A repository for sharing SHEPHARD-formatted data. This repo contains only data, information on how it was obtained, and a clear protocol the resulting data cleaning protocols used.

EMBER3D

Ultra-fast in-silico structure mutation

faltwerk

A library for spatial exploratory data analysis of protein structures

bayes

Neat Bayesian machine learning examples

benchmark_VAE

Unifying Variational Autoencoder (VAE) implementations in Pytorch (NeurIPS 2022)

ProteinMPNN

Code for the ProteinMPNN paper

training-collection

Collection of bioinformatics training materials

af2_conformations

A series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2