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

Spatially-aware molecule generation via Equivariant Diffusion and GCN

molecule-generation

Implementations of deep generative models of molecules.

hitl-al-gomg

A Human-in-the-loop active learning workflow to improve molecular property predictors with human expert feedback for goal-oriented molecule 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.

mol-healer

Hit Expansion to Advanced Leads Using Enumerated Reactions