API Documentation

The PyTMRC package consists of multiple co-dependent modules each providing part of the functionality. The high-level methods called by the user to compute reaction coordinates from input data are provided by the

• Transition Manifold module (tmrc.transition_manifold)

Moreover, the following auxiliary modules provide classes and methods that define input parameters for the high-level methods, pre-process data and carry out lower-level computations:

• Embedding Function module (tmrc.embedding_function)
• Kernels module (tmrc.kernels)
• Manifold Learning module (tmrc.manifold_learning)
• System module (tmrc.system)