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Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently...

...We recommend you use Python 2.6 or 2.7, e.g. a free academic version can be obtained from Entthought Python. The input files for SpiKeDeteKt are: .dat (raw data file) .probe (probe file, described below - user constructed) parameters.py (optional - otherwise it uses defaultparameters.py) SpiKeDeteKt outputs the following files: .fet.n (feature file) .mask.n (needed for using the new (masked) KlustaKwik) .clu.n (a trivial clue file where everything is put into a single cluster) .fmask.n (trial - float masks instead of binary, we are using this for testing masked KlustaKwik) .spk.n (spike file) .upsk.n (unfiltered spike waveform) .res.n (list of spike times) .xml (an xml file with all the parameters that can subsequently be used by neuroscope or klusters) .fil (highpass filtered data) .h5 (