OEChem - Python Theory Manual Version 1.3.1

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5. Properties of Molecules

• 5.1 Stored Properties of Molecules
  • 5.1.1 Dimension
  • 5.1.2 Energy
  • 5.1.3 Rxn
  • 5.1.4 Title
• 5.2 Derived Properties of Molecules
  • 5.2.1 NumAtoms, NumBonds
  • 5.2.2 GetMaxAtomIdx, GetMaxBondIdx
  • 5.2.3 GetAtom(pred), GetBond(pred), GetBond(atom1, atom2)
• 5.3 Manipulating SD File Tagged Data
  • 5.3.1 Storing SD Data on a Molecule
  • 5.3.2 Retrieving SD Data from a Molecule
  • 5.3.3 Copying SD Data
  • 5.3.4 Deleting SD Data from a Molecule
  • 5.3.5 SD Data Example
• 5.4 Properties of Multi-Conformer Molecules
  • 5.4.1 GetConf and GetConfs
  • 5.4.2 Use of the conformer state
  • 5.4.3 Use of the conformers as first-class objects

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				OEChem - Python Theory Manual Version 1.3.1

Previous: 4.8 Flavored Reading and Up: OEChem - Python Theory Next: 5.1 Stored Properties of

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Documentation released on July 30, 2004.