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MDcore is an Open-Source library implementing the core functionality of a Molecular Dynamics engine. The engine is inherently multi-threaded and runs efficiently on multi-processor/multi-core shared-memory architectures.
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...