Search Results for "vector"

Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats.

...The program models a given property's dependence on a collection of molecular and structural descriptors using a training set of molecules. Neural networks and support vector regression are available, as well as linear models. The models generated by this analysis can then be used to predict the properties of compounds during the development of new and novel drugs. The program and its databases are all open-source.

Chemical structure sketching tool, for use with various cheminformatics applications. Convenient to use and moderately sophisticated. Suitable for viewing, creating and editing MDL MOL files.

...At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach is general and the definition of PIV only requires to specify the range of interatomic distances that is relevant for the process under study. Alternatively, also the SPRINT topological coordinates can be employed, that are particularly suited for nanostructures. ...

A tool to convert mol or sdf files to SVG - scalable vector graphics. Sdf and mol files are files containing information about chemicals. The tool is written in PHP.

ChemCpp is a C++ toolbox for chemoinformatics focusing on the computation of kernel functions between chemical compounds. Together with Support Vector Machines, these kernel functions find natural applications for virtual screening of molecules.