Initial release for the LoCoHD package. Every functionality described in the related article is fully supported. Some of the functionalities are:
- Reading in primitive typing schemes.
- Converting BioPython Structures, Models, and Chains to primitive atom template lists.
- Creating WeightFunction (supported: hyper_exp, dagum, uniform, kumaraswamy PDF weighting) and TagPairingRule (supported: WithoutList, WithList) instances.
- Creating LoCoHD instances and calculating scores from primitive atom lists, coordinates, distance matrices, and individual environment-pairs.
- EXPERIMENTAL: use of LoCoHD as a CLI tool