Wrapper for Inchi to run the full command-line program in Java. This allows using MOL or SMILES input and generating the keys. A typical execution time is 20 milliseconds per compound

A sample java progam is included that reads an SD file and returns the inchi key and string.

Features

  • compute Inchi keys from mol files/sd file
  • call directly from java programs, about 20ms per inchi
  • linux and Windows 64 bit libraries

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Registered

2014-10-11
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