Macs in Chemistry

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Molecular Similarity Search Benchmark (MssBenchmark)


This looks like it could be a very useful resource.

Molecular Similarity Search Benchmark (MssBenchmark) on GitHub these can be run on your local machine or on a HPC.

Currently supports

They also have ChEMBL and Molport as test datasets.


  • ansicolors==1.1.8
  • docker==2.6.1
  • h5py==2.7.1
  • matplotlib==2.1.0
  • numpy==1.13.3
  • pyyaml==3.12
  • psutil==5.4.2
  • scipy==1.0.0
  • scikit-learn==0.19.1
  • jinja2==2.10
  • h5sparse==0.1.0
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