Public Computational Chemistry Database Project

To get 3D structure, please click the "convert" button after inputing molecular name or SMILES, or editing 2D molecular structure.

Tools
- convert to 3D molecule -

  From molecular name

  From SMILES

  From 2D structure

 search mol name:    
  SMILES:    

representation:    
label:



  Molecular property


  3D molecular geometry 

MOL format here
                    

xyz format here

Download

  • Open Babel is employed in this conversion.
  • The function of "molecular name" might contain some bugs or errors. Please keep this in mind.