Molecule Generation Python Packages

posebusters

Plausibility checks for generated molecule poses.

molscore

A scoring, benchmarking and evaluation framework for goal directed generative models

mlconfgen

Spatially-aware molecule generation via Equivariant Diffusion and GCN

molecule-generation

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

ccsd

CCSD (Combinatorial Complex Score-based Diffusion) is a sophisticated score-based diffusion model designed to generate Combinatorial Complexes using Stochastic Differential Equations. This cutting-edge approach enables the generation of complex objects with higher-order structures and relations, thereby enhancing our ability to learn underlying distributions and produce more realistic objects.

hitl-al-gomg

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