Membrizard/ml_conformer_generator

Auto3D generates low-energy conformers from SMILES/SDF

ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design

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

A single model for all your molecular design tasks

Agent-driven molecular optimization over chemical space, using Rowan for property scoring and RDKit for constraint-aware candidate design.

Open-source tool to generate 3D-ready small molecules for virtual screening

List of Molecular and Material design using Generative AI and Deep Learning

Generate Simple Pharmacophore Models with RDKit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.