9.1 - Final version of the shape-matching software
A software pipeline named SMaSB (“Shape MAtching service for Structural Biology”) has been developed to perform the volume/shape matching which will underpin the online shape-matching service. The service is novel in providing access to a growing class of structural biology data viz. volume data. The SMaSB software is primarily a set of Python codes which organise the metadata, control the data flow during volume/shape matching, and record the results. Third-party software is called to perform the compute-intensive steps in the pipeline. The software, the first full version of which is released with this deliverable, has been developed following an exploration of a range of techniques and tested against a variety of volume datasets. It is available for download to be run locally to compare a volume against another volume or a list of volumes. The development work on the software has clarified the data items required for the online shape-matching service. Where possible, we have used existing data models, such as that underpinning EMDB (and serialised via an XML file which the pipeline downloads). We are also linking to data models being developed, such as that for molecular complexes.