Molecular code profile

The comparison of two given molecular surfaces on the basis of curvature can be done interactively by the use of two-dimensional texture maps, with color coding of the two canonical curvatures calculated for different selection distances along the x and y coordinate of the texture map. However, the information from the curvature profile can be further reduced by introducing a surface topography index STI as demonstrated by... 

Several shape descriptors are defined within more general approaches to - molecular descriptors. This is the case of - Kier shape descriptors, -> shape profiles, -> shadow indices, -> WHIM shape descriptors, - Sterimol shape parameters L/Bj and B1/B5, molecular - periphery codes, and -> centric indices. Other approaches to the study of molecular surface and shape are Mezey 3D shape analysis and Hopfinger - molecular shape analysis. -> Triangular descriptors have also been used to characterize molecular shape to search for similarities among molecules. 

The kinetic temperature cannot be directly measured from the observations but can be deduced from the analysis of the line profiles and molecular excitatiOTi as the level populations are also sensitive to the temperature. For an accurate determination of the physical conditions, including the kinetic temperature, the full set of the statistical equilibrium calculations must be solved. There are some freely available numerical codes, such as RADEX ([38], http //www.strw.leidenuniv.nl/moldata/ radex.html). They make use of extensive data bases of collisional cross sections, LAMDA (Leiden Atomic and Molecular DAtabase http //www.strw.leidenuniv.nl/ moldata/), and BASECOL (http //basecol.obspm.fr/), that are now part of the European initiative VAMDC (Virtual Atomic and Molecular Data Center http // www.vamdc.eu/). 

---