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where input.txt contains chemical name/s, one per line
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NameToInchi nti = new NameToInchi()
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NOTE: OPSIN's non-standard InChI includes an additional layer (FixedH) that indicates which tautomer the chemical name described. StdInChI aims to be tautomer independent.
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### Advanced Usage
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OPSIN 2.8.0 allows enabling of the following options:
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OPSIN 2.9.0 allows enabling of the following options:
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* allowRadicals: Allows substituents to be interpretable e.g. allows interpretation of "ethyl"
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* wildcardRadicals: If allowRadicals is enabled, this option uses atoms in the output to represent radicals: 'R' in CML and '*' in SMILES e.g. changes the output of ethyl from C[CH2] to CC\*
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* verbose: Enables debugging output (command-line only). This option has the effect of lowering the logging threshold on the uk.ac.cam.ch.wwmm.opsin package to DEBUG.
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The usage of these options on the command line is described in the command line's help dialog accessible via:
These options may be controlled using the following code:
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### Availability
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OPSIN is available as a standalone JAR from GitHub, <https://github.com/dan2097/opsin/releases>
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*`opsin-cli-2.8.0-jar-with-dependencies.jar` can be executed as a command-line application. It includes SMILES/CML/InChI support and bundles a logging implementation.
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*`opsin-core-2.8.0-jar-with-dependencies.jar` includes just SMILES/CML support.
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*`opsin-cli-2.9.0-jar-with-dependencies.jar` can be executed as a command-line application. It includes SMILES/CML/InChI support and bundles a logging implementation.
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*`opsin-core-2.9.0-jar-with-dependencies.jar` includes just SMILES/CML support.
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OPSIN is also available from the Maven Central Repository.
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