a Thor datatree file containing fingerprint data, copying its input to output, adding a "Nearest Neighbours"(NN)
dataitem after each selected fingerprint. This program uses a bunch of computational optimizations to beat O(N2) for most chemical
data sets, but it's still CPU-intensive.
take advantage of multiple CPUs on some multiprocessing machines. This option (-NUM_PROCESSES) controls the number of child processes which get spawned
on these machines. Using multiple
processes decreases the overall processing
time linearly with increased CPUs.
•mergeneighbors allows near neighbours lists generated on the same input fingerprint files to be merged. This is
extremely useful for processing of
be stopped and restarted at will and the intermediate lists can be easily merged.
•Currently we do not support non-shared memory