User 2477d057f2

14-04-2008 19:51:33

Hello

I am looking for indexes of molecular shape (linear vs spherical, planar versus non-planar) and tools for calculating molecular dimensions. Is there a way to obtain dimensions of entire molecules so as to calculate ratios of length to width, or longest dimension to smallest diemension, for example? Specifically, I am wondering if there is any way to perform XY, XZ, YZ projections of molecular surface area (sometimes called shadow projections)? This should be easy to perform once a molecule is rendered in MarvinSpace and oriented so as to have its longest dimension parallel to a given axis (to maximize one of the projections). Could such parameters be added to the topology plug-in?

Thanks

Louis

I am looking for indexes of molecular shape (linear vs spherical, planar versus non-planar) and tools for calculating molecular dimensions. Is there a way to obtain dimensions of entire molecules so as to calculate ratios of length to width, or longest dimension to smallest diemension, for example? Specifically, I am wondering if there is any way to perform XY, XZ, YZ projections of molecular surface area (sometimes called shadow projections)? This should be easy to perform once a molecule is rendered in MarvinSpace and oriented so as to have its longest dimension parallel to a given axis (to maximize one of the projections). Could such parameters be added to the topology plug-in?

Thanks

Louis