SPAS - Structure-Property Analysis Software






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SPAS (Structure-Property Analysis Software) is a simple program that lets you evaluate structural and topological descriptors of chemical structures. The descriptors can then be used as parameters in a linear correlation with user-defined experimental properties using a linear least squares optimization, in which the selection of the most significant variables is done manually or automatically (trying all the possible combinations).

Current features include:

- a simple user interface that uses the wxWidgets library for multiplatform compatibility
- loading of chemical structures from a variety of structure file format (thanks to OpenBabel library)
- a simple spreadsheet interface allows to define and edit experimental property values for each compound
- linear least squares algorithm correlates the structural descriptors with the experimental properties

Future plans include the extension of the (very limited for now:)) descriptor set, the use of smarter algorithms for automatic "best" descriptor selection, maybe the support for non-linear models and non-linear optimization - etc,etc