SIML: a fast SIMD implementation of LINGO chemical similarities
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Provides a portable, very-high-performance implementation of LINGO similarities on SIMD CPUs and GPUs.

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License: pySIML

SIML ("Single-Instruction, Multiple-LINGO") is a library containing implementations of a fast SIMD algorithm for calculating the LINGO chemical similarity metric (described in an upcoming publication). This method, currently implemented for x86 CPUs (non-vectorized) and NVIDIA GPUs, is several times faster than existing LINGO implementations for the CPU, and two orders of magnitude faster when run on a GPU.

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Last updated
Mar 26, 2017
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Imran Haque
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Vijay Pande

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SIML includes source code for the multiset/sparse-vector algorithm to calculate LINGO similarities, with implementations in both C++/CUDA and Python/CUDA.

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SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

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