OEChem - C++ Theory Manual
Version 1.3.1
Previous:
3.7 Flavored Reading and
Up:
OEChem - C++ Theory
Next:
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 Manipulating SD File Tagged Data
4.3.1 Storing SD Data on a Molecule
4.3.2 Retrieving SD Data from a Molecule
4.3.3 Deleting SD Data from a Molecule
4.3.4 SD Data Example
4.4 Properties of Multi-Conformer Molecules
4.4.1 GetConf and GetConfs
4.4.2 Use of the conformer state
4.4.3 Use of the conformers as first-class objects
OEChem - C++ Theory Manual
Version 1.3.1
Previous:
3.7 Flavored Reading and
Up:
OEChem - C++ Theory
Next:
4.1 Stored Properties of
Documentation released on July 30, 2004.
