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 | OEChem - Python Theory Manual
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| OEChem - Python Theory Manual
Version 1.3.1 | ||||
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OEChem provides several functions for determine the connectivity and/or bond orders from various input file formats. For correct molecule processing, OEChem requires all the covalent bonds to be represented in a molecule and each bond to have a defined bond order, 1 for single, 2 for double, 3 for triple and 4 for quadruple. Given this explicit Kekulé representation of a molecule, OEChem can perceive and re-perceive high order attributes such as ring membership or aromaticity as defined by different aromaticity models (defintions of aromaticity).
Alas, unlike MDL's SD file format, not all file formats explicitly specify a Kekulé form of a molecule with explicit bond orders. The routines below attempt to deduce such a representation from the information that is available in such file formats.
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| OEChem - Python Theory Manual
Version 1.3.1 | ||||
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