NCBI - National Center for Biotechnology Information/NLM/NIH
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- ngs-tools Public
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This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring. Included is a sample RDKit application whereby any two SDF-format chemicals are read in and aligned.
ncbi/pubchem-align3d’s past year of commit activity
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