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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