goChem

A library for computational chemistry.

goChem is an open-source library for simplifying the common tasks of a computational chemist at a classical and quantum level. Although it is somewhat bio-oriented, it aims to be useful for chemistry in general.

goChem provides a nice set of features including geometric analysis, compatibility with several structre and trajectory formats, and interaction with several quantum-chemistry packages.

In addition, goChem provides a simple way for applications to be turned into PyMOL plugins. In this way, goChem applications can easily have a graphical user interface.

The library aims at ease of usage, simplicity and maintainability. Performance is not sacrified, and making proper use of multi-core machines is also a goal.