OEChem - Python Theory Manual Version 1.3.1

Previous: 5.2.3 GetAtom(pred), GetBond(pred), GetBond(atom1, Up: 5. Properties of Molecules Next: 5.3.1 Storing SD Data

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5.3 Manipulating SD File Tagged Data

Meta information about a molecule is stored in what is known as ``tagged data''. The most common example of this is the data fields found in SD files. Since SD files are a common form of data storage and transfer from one system to another, OEChem provides several methods to manipulate this data. If you wish to store a numeric value, use Python's ``str()'' method to convert it to a string and then use ``int()'' or ``float()'' on the value when retrieving the data. A simple class, OESDDataPair is used to set or retrieve these pairs, OESDDataPair objects provide SetTag/GetTag and SetValue/GetValue methods for access to the each half of the pair. The following functions provide access to the SD data.

The following functions provide access to the SD 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

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				OEChem - Python Theory Manual Version 1.3.1

Previous: 5.2.3 GetAtom(pred), GetBond(pred), GetBond(atom1, Up: 5. Properties of Molecules Next: 5.3.1 Storing SD Data

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Documentation released on July 30, 2004.