Molecule Generation Python Packages

posebusters

Plausibility checks for generated molecule poses.

molscore

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

mlconfgen

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

molecule-generation

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

hitl-al-gomg

Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation.

ccsd

Combinatorial Complex Score-based Diffusion model using stochastic differential equations

mol-healer

Computational chemistry platform designed to accelerate lead optimization by generating synthetically accessible chemical space.