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First steps

  • Installing pyCOFBuilder
  • Generating COF structures
  • COFs and Building Blocks nomenclature
  • Output formats supported by pyCOFBuilder
    • Crystallographic Information File (CIF)
    • XCrySDen Structure File (XSF)
    • Protein Data Bank (PDB)
    • Chemical JSON (CJSON)
    • PDB (Protein Data Bank)
    • Turbomole (coord)
    • Protein Data Bank with Charges and Radii (PQR)
    • QuantumESPRESSO input (pwscf)
    • Gaussian Job File (GJF)
    • XYZ
  • Visualizing the structures generated by pyCOFBuilder

Available building blocks

  • Linear ditopic cores (L2)
  • Triangular tritopic cores (T3)
  • Square tetratopic cores (S4)
  • Hexagonal hexatopic cores (H6)
  • Connection Groups (Q)
  • Functional Groups (R)

Tutorials

  • Creation of new building blocks
  • Generating MOF structures with pyCOFBuilder

Code contents:

  • pyCOFBuilder package
pyCOFBuilder
  • Output formats supported by pyCOFBuilder
  • View page source

Output formats supported by pyCOFBuilder

Currently, pyCOFBuilder can save the generated structure in several file formats:

Supported file formats

  • Crystallographic Information File (CIF)
  • XCrySDen Structure File (XSF)
  • Protein Data Bank (PDB)
  • Chemical JSON (CJSON)
  • PDB (Protein Data Bank)
  • Turbomole (coord)
  • Protein Data Bank with Charges and Radii (PQR)
  • QuantumESPRESSO input (pwscf)
  • Gaussian Job File (GJF)
  • XYZ
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