Classical

  • Balloon: tools to predict 3D structure of small molecules (standalone).
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  • confgen-webapp: A simple web application for generating small ligand conformers for docking purposes using RDKit, accessible at http://confgen.net.
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  • Conformator: a novel method for the Generation of Conformer Ensembles (standalone).
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  • Conformer-Search: This repository outlines a workflow for searching minimum energy conformers based on force field optimization methods (UFF and MMFF94) using RDKit.
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  • Frog2: standalone and online.
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  • PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening (not 3D per se) (standalone).
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  • smi2sdf3d: 3D diverse conformers generation using rdkit (Python) (standalone).
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  • GuideMol: A tool for guiding molecular design through machine learning models.
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