Code for the conformer research done by the group of Jiří Černý at the Institute of Biotechnology of the Czech Academy of Sciences.
The implementation enables a fast search of nearest neighbours for a dataset of vectors of degrees. Preparation of the data is computationally demanding, but is necessary only when the dataset is modified. Building the tree and searching in it is fast.
Two versions are created for each index. This would theoretically result in 2^len(vect) more data, but throught a effective heuristic only 8 times more vectors was created, for a vector of 10 angles. Although this is rather a question of space. Because of the logarithmicity of the tree and the fact that we could have also stored the tree on the disc.