Classical

  • Balloon: Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm

    Publication JIF

  • Conforge: CDPKit conformer generator

    Publication JIF

  • Conformator: a novel method for the Generation of Conformer Ensembles (standalone).

    Publication JIF

  • 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

  • GuideMol: A tool for guiding molecular design through machine learning models.
    Code Last Commit

    Publication JIF

  • PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening (not 3D per se) (standalone).

    Publication JIF

  • 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

  • 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

  • molli: molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction
    Code Last Commit

    Publication JIF

  • smi2sdf3d: 3D diverse conformers generation using rdkit (Python) (standalone).
    Code Last Commit

    Publication JIF