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OPSIN - Open Parser for Systematic IUPAC Nomenclature
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=====================================================
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__Version 2.8.0 (see [ReleaseNotes.txt](https://raw.githubusercontent.com/dan2097/opsin/master/ReleaseNotes.txt) for what's new in this version)__
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__Version 2.9.0 (see [ReleaseNotes.txt](https://raw.githubusercontent.com/dan2097/opsin/master/ReleaseNotes.txt) for what's new in this version)__
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__Source code: <https://github.com/dan2097/opsin>__
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__Web interface and informational site: <https://www.ebi.ac.uk/opsin/>__
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__License: [MIT License](https://opensource.org/licenses/MIT)__
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OPSIN is a Java library for IUPAC name-to-structure conversion offering high recall and precision on organic chemical nomenclature.
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Java 8 (or higher) is required for OPSIN 2.8.0
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Java 8 (or higher) is required for OPSIN 2.9.0
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Supported outputs are SMILES, CML (Chemical Markup Language) and InChI (IUPAC International Chemical Identifier)
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### Simple Usage Examples
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#### Convert a chemical name to SMILES
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`java -jar opsin-cli-2.8.0-jar-with-dependencies.jar -osmi input.txt output.txt`
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`java -jar opsin-cli-2.9.0-jar-with-dependencies.jar -osmi input.txt output.txt`
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where input.txt contains chemical name/s, one per line
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NameToStructure nts = NameToStructure.getInstance();
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String smiles = nts.parseToSmiles("acetamide");
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#### Convert a chemical name to CML
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`java -jar opsin-cli-2.8.0-jar-with-dependencies.jar -ocml input.txt output.txt`
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`java -jar opsin-cli-2.9.0-jar-with-dependencies.jar -ocml input.txt output.txt`
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where input.txt contains chemical name/s, one per line
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NameToStructure nts = NameToStructure.getInstance();
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String cml = nts.parseToCML("acetamide");
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#### Convert a chemical name to StdInChI/StdInChIKey/InChI with FixedH
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`java -jar opsin-cli-2.8.0-jar-with-dependencies.jar -ostdinchi input.txt output.txt`
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`java -jar opsin-cli-2.8.0-jar-with-dependencies.jar -ostdinchikey input.txt output.txt`
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`java -jar opsin-cli-2.8.0-jar-with-dependencies.jar -oinchi input.txt output.txt`
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`java -jar opsin-cli-2.9.0-jar-with-dependencies.jar -ostdinchi input.txt output.txt`
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`java -jar opsin-cli-2.9.0-jar-with-dependencies.jar -ostdinchikey input.txt output.txt`
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`java -jar opsin-cli-2.9.0-jar-with-dependencies.jar -oinchi input.txt output.txt`
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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:
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`java -jar opsin-cli-2.8.0-jar-with-dependencies.jar -h`
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`java -jar opsin-cli-2.9.0-jar-with-dependencies.jar -h`
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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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For SMILES/CML output support you would include:
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<dependency>
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<groupId>uk.ac.cam.ch.opsin</groupId>
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<artifactId>opsin-core</artifactId>
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<version>2.8.0</version>
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<version>2.9.0</version>
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</dependency>
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or if you also need InChI output support:
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<dependency>
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<groupId>uk.ac.cam.ch.opsin</groupId>
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<artifactId>opsin-inchi</artifactId>
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<version>2.8.0</version>
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<version>2.9.0</version>
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</dependency>
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#### Building from source

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