#Molecule-generation

MolecularAI

REINVENT4

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

EDAPINENUT

CBGBench

Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >

MorganCThomas

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

undeadpixel

reinvent-randomized

Recurrent Neural Network using randomized SMILES strings to generate molecules

Membrizard

ml_conformer_generator

A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN

HySonLab

DrugPipe

DrugPipe: Generative artificial intelligence-assisted virtual screening pipeline for generalizable and efficient drug repurposing