Web Application for crystallographic experiment data


CrystLab is a simple web application that provides a database system, which can be used by small crystallographic laboratories. It is possible to store, update and search sample information (sample names, chemical formulas, owner names, 2d structures), crystallisation data (solvents, crystallisation dates, solvent ratios, notes) and x-ray experiment data (unit cells, temperature, crystal sizes, final R-factors, hkl files, cif files, ins files).
The CrystLab application is written in the Python programming language and uses the Web2py web framework. Python is a popular, dynamic, object oriented scripting language. The 2d structure is stored in SMILE format and is rendered by the RDKit library. Web2py is a modern, portable, Python-based web framework. It provides a standalone web server, but can be used also with popular web server applications like Apache. The framework implements a database abstraction layer (DAL) and can be connected to, for example, SQLite, PostgreSQL, MySQL, Oracle, MSSQL, IBM DB2 databases. Moreover, the database tables' logic can be extended easily without knowledge of the SQL language. By default CrystLab uses a SQLite database.
CrystLab requires user login to protect against unauthorised data modification. The user registration has to be approved by an administrator. The data can backed up to a csv file.

CrystLAB screen

Obtain a copy

Please fill the form to get the copy of CentroMK. Registration is free of charge, data is stored only for statistical reasons.


© 2012 Marcin Kowiel
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