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girke-lab / ChemmineOB

OpenBabel wrapper package for R
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add substructure search #10

Closed khoran closed 10 years ago

khoran commented 10 years ago

A substructure search function would allow the user to provide a query substructure and search an SDFset for perfect matches. Openbabel has such a utility based on smarts.

khoran commented 10 years ago

already available as smartsSearchOB