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smores 0.1.0 documentation
smores 0.1.0 documentation

API

  • Molecule
  • EspMolecule
  • rdkit_from_smiles
  • combine
  • psi4.calculate_electrostatic_potential
  • xtb.optimize_geometry
  • Modules
    • smores
      • smores.combine
      • smores.rdkit_from_smiles
      • smores.Combination
      • smores.EspMolecule
      • smores.Molecule
      • smores.StericParameters
      • smores.VoxelGrid
      • smores.psi4
        • smores.psi4.calculate_electrostatic_potential
      • smores.xtb
        • smores.xtb.optimize_geometry
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Copyright © 2022, Austin Mroz, Lukas Turcani
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