Showing 3 open source projects for "computing"

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  • 1
    ParaSim

    ParaSim

    Parallelized calculation of molecular similarities

    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 queried datasets as persistant objects in memory for short response times. ParaSim calculates chemical similarities based on binary structural fingerprints. ...
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  • 2

    psicode

    An open-source quantum chemistry program package

    PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models.
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  • 3
    free2bind a suite of general purpose bioinformatics tools for computing the minimum free energy (the most stable) binding between two separate RNA molecules.
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