CrysX – CompChem File Converter [WEB APP]

Chemical File Format Converter

The following is the Web Application built using Python, Open Babel, Py3Dmol and Streamlit that allows inter-conversion between various chemical file formats in current use.

Web App

You can also open this link to go full screen.

Currently, the web app supports converting to and from the following chemical file formats:

Input

  • xyz
  • tmol – Turbomole coord format
  • sdf
  • cif
  • poscar
  • cube
  • fhiaims
  • mcif
  • mdl
  • mol
  • mol2
  • outmol
  • pwscf
  • smi
  • pdb
  • smiles

Output

  • xyz
  • tmol – Turbomole coord format
  • sdf
  • cif
  • cube
  • fhiaims
  • mcif
  • mdl
  • mol
  • mol2
  • outmol
  • smi
  • pdb
  • smiles

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