Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs.
Category: Software Reviews
A Growing Collection of Reviews of Scientific Software
This is very cool. Clipboard-to-SMILES Converter (C2SC), is a macOS application that directly converts molecular structures from the clipboard. The app focuses on seamlessly converting
Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations
SDF Pro enables chemists to upload, organise, and integrate chemical and biological data at scale. With the ability to import and manage millions of data records
The 2015.10 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes and I thought it might be
Small molecules can potentially bind to a variety of bimolecular targets and whilst counter-screening against a wide variety of targets is feasible it can be
Wizard is an intuitive data analysis tool, designed from the ground up to be readily accessible but still retain the power of sophisticated command line driven
StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery. During the course of a drug discovery
Whilst Excel has been around on the Mac platform since 1985 and is probably the leading spreadsheet application, the data analysis capabilities and statistical analysis
It is sometimes difficult to keep the website up to date with some of the software that I don’t use and so I was delighted