# WARIO: Weighted fAmilies of contact maps to chaRacterize conformational ensembles of (highly-)flexIble prOteins
Welcome to WARIO, an ensemble characterization tool. WARIO represents an ensemble as a weighted family of contact maps. Contact is redefined by a continuous function taking values in $[0,1]$ that incorporates the relative orientation of the interacting residues as well as the sequence information. Then, the featured data is embedded into a 10-dimensional [UMAP](https://umap-learn.readthedocs.io/en/latest/index.html) space and clustered using the [HDBSCAN](https://hdbscan.readthedocs.io/en/latest/#) algorithm. Finally, the average values of the contact function across each cluster conformation are represented as cluster-specific contact maps. The maps are assigned with a weight given by the cluster occupancy.
WARIO is a tool for the structural characterization of highly-flexible proteins. WARIO takes as input a conformational ensemble (e.g. generated form molecular dynamics simulations or other sampling methods) and represents it as a weighted family of contact maps. Contact is redefined by a continuous function, taking values in $[0,1]$, that incorporates the relative orientation of the interacting residues as well as the sequence information. Then, the featured data is embedded into a 10-dimensional [UMAP](https://umap-learn.readthedocs.io/en/latest/index.html) space and clustered using the [HDBSCAN](https://hdbscan.readthedocs.io/en/latest/#) algorithm. Finally, the average values of the contact function across each cluster conformation are represented as cluster-specific contact maps. The maps are assigned with a weight given by the cluster occupancy.
