Classical

  • Balloon: Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm
    Publication Link
  • 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
  • Conforge: CDPKit conformer generator
    Publication Link
  • 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
  • molli: molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction
    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
  • Unicon: from file conversion between standard formats SDF, MOL2, SMILES, and PDB via the generation of 2D structure coordinates and 3D structures to the enumeration of tautomeric forms, protonation states and conformer ensembles
    Link