Open Source software for small molecule crystallography

Abstract

The ’’Next Generation of small molecule Crystallographic Software’’ is a joint project between the University of Oxford andDurhamUniversity, with an external management advisory group and scientific advisory committee of experienced senior crystallographers frommany Universities. The consortium was set up to react to the challenges facing current crystallographic software and the knowledge contained within them. To date, almost all widely used small molecule programs are written by single individuals or small groups to software standards dating from the 1970’s. The algorithm details are not documented and this software is neither extendable nor supportable. There is a risk of loss of technical knowledge as authors retire or leave the field, hence the pressing need to bridge the gap between previous and future generations of crystallographers. The aim of the project is to develop Open Source software solutions for Crystallography, which we consider to be a natural way for a project to evolve, since we adhere to software culture that encourages code-sharing. This will ensure the emergence of new science and will complement existing macromolecular crystallographic developments within the domain of small molecule crystallography. To this end, we will implement a pilot design and develop a new program to modern software standards, unhindered by legacy code, supported by detailed documentation, and which will guarantee maintenance and sustainability. It will provide a software kernel on which other researches can build new applications. The initial phase of the project will include all the fields covered by mainstream crystallographic software, such as CRYSTALS, GSAS, JANA, PLATON, SHELX, TOPAS, XP, and include data quality analysis, model building, electron density maps and related analysis, refinement, structure analyses and validation. The presentation will explain why it is important to develop such a project for crystallography now, and what the key challenges will be in completing it. The development team recognises that while current crystallographers are generally content with existing software, the next generation will requite something altogether more integrated and sophisticated, and their aim is to anticipate these needs. After introducing our conceptual view of the project, we will show how we intend to develop methods and algorithms within the new software architecture and at the same time benefit from existing programs. Other parties will be strongly encouraged to contribute their knowledge and ideas to the main development code base. As an Open Source software project, the code will be openly available to all for re-use in order to develop their own extensions. m34.p09