OEChem - Python Theory Manual

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5. Properties of Molecules

• 5.1 Generic Data
• 5.2 Stored Properties of Molecules
  • 5.2.1 Dimension
  • 5.2.2 Energy
  • 5.2.3 Rxn
  • 5.2.4 Title
• 5.3 Derived Properties of Molecules
  • 5.3.1 NumAtoms, NumBonds
  • 5.3.2 GetMaxAtomIdx, GetMaxBondIdx
  • 5.3.3 GetAtom, GetBond
  • 5.3.4 GetAtoms, GetBonds
• 5.4 Manipulation of Tagged Data
  • 5.4.1 Manipulating SD Tagged Data
    • 5.4.1.1 Storing SD Data on a Molecule
    • 5.4.1.2 Retrieving SD Data from a Molecule
    • 5.4.1.3 Copying SD Data
    • 5.4.1.4 Deleting SD Data from a Molecule
    • 5.4.1.5 SD Data Example
  • 5.4.2 Manipulating PDB Tagged Data
    • 5.4.2.1 Storing PDB Data on a Molecule
    • 5.4.2.2 Retrieving PDB Data from a Molecule
    • 5.4.2.3 Copying PDB Data
    • 5.4.2.4 Deleting PDB Data from a Molecule
  • 5.4.3 Multi-conformer molecules

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				OEChem - Python Theory Manual

Previous: 4.9 Writing molecules to Up: OEChem - Python Theory Next: 5.1 Generic Data

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Documentation released on June 4, 2008.