OEChem - C++ Theory Manual
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3.9 Writing molecules to
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OEChem - C++ Theory
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4.1 Stored Properties of
4. Properties of Molecules
Subsections
4.1 Stored Properties of Molecules
4.1.1 Dimension
4.1.2 Energy
4.1.3 Rxn
4.1.4 Title
4.2 Derived Properties of Molecules
4.2.1 NumAtoms, NumBonds
4.2.2 GetMaxAtomIdx, GetMaxBondIdx
4.2.3 GetAtom, GetBond
4.2.4 GetAtoms, GetBonds
4.3 Manipulation of Tagged Data
4.3.1 Manipulating SD Tagged Data
4.3.1.1 Storing SD Data on a Molecule
4.3.1.2 Retrieving SD Data from a Molecule
4.3.1.3 Copying SD Data
4.3.1.4 Deleting SD Data from a Molecule
4.3.1.5 SD Data Example
4.3.2 Manipulating PDB Tagged Data
4.3.2.1 Storing PDB Data on a Molecule
4.3.2.2 Retrieving PDB Data from a Molecule
4.3.2.3 Copying PDB Data
4.3.2.4 Deleting PDB Data from a Molecule
4.3.2.5 PDB Data Example
4.3.3 Multi-conformer molecules
OEChem - C++ Theory Manual
Previous:
3.9 Writing molecules to
Up:
OEChem - C++ Theory
Next:
4.1 Stored Properties of
Documentation released on June 4, 2008.
