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Shape alignment (version 0.1)
The scoring function is defined by the scoring scheme.
The default value is set to 0, which refers to only a local gradient ascent.
0 means all molecules are reported

What this tool does

Shape-it is a tool that aligns a reference molecule against a set of database molecules using the shape of the molecules as the align criterion. It is based on the use of gaussian volumes as descriptor for molecular shape as it was introduced by Grant and Pickup.

The program expects one reference molecule with its three-dimensional coordinates and one database files containing one or more molecules in three dimensions. The results are either the alignment of all database molecules and their respective scores or the N best scoring molecules of the complete database.


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Output


Cite

Silicos-it - shape-it