Classical

  • confgen-webapp: A simple web application for generating small ligand conformers for docking purposes using RDKit, accessible at http://confgen.net.
    Code Last Commit Webserver
  • Conformator: a novel method for the Generation of Conformer Ensembles (standalone).
    Publication Link
  • Conformer-Search: This repository outlines a workflow for searching minimum energy conformers based on force field optimization methods (UFF and MMFF94) using RDKit.
    Code Last Commit
  • Frog2: standalone and online.
    Webserver Link
  • GuideMol: A tool for guiding molecular design through machine learning models.
    Code Last Commit Publication
  • PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening (not 3D per se) (standalone).
    Publication Link
  • smi2sdf3d: 3D diverse conformers generation using rdkit (Python) (standalone).
    Code Last Commit Publication
  • Conforge: CDPKit conformer generator
    Publication Link
  • Balloon: Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm
    Publication Link
  • molli: molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction
    Code Last Commit Publication