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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
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