Quimify Opsin

Overview

Quimify Opsin is an adaptation and translation to Spanish of OPSIN (Open Parser for Systematic IUPAC Nomenclature), a powerful parser for systematic IUPAC nomenclature. This project is intended to facilitate the generation of chemical structures from systematic IUPAC names in Spanish, and is used in Quimify as a library of quimifyapp/organic.

Usage Examples

Paralell, from an English and a Spanish name:

Build it:

String englishName = "2-methylpropanoic acid";
OpsinEnglish opsinEnglish = new OpsinEnglish(englishName);

String spanishName = "ácido 2-metilpropanoico";
OpsinSpanish opsinSpanish = new OpsinSpanish(spanishName);

Result:

if (opsinEnglish.isPresent()) {
    opsinEnglish.getSmiles(); // CC(C(=O)O)C
    opsinEnglish.getCml(); // Chemical Markup Language (too long)
}

if (opsinSpanish.isPresent()) {
    opsinSpanish.getSmiles(); // CC(C(=O)O)C
    opsinSpanish.getCml(); // Chemical Markup Language (too long)    
}

How it works

Pre processing

Done before parsing names with OPSIN. For instance:

diethyl ether → ethyl ether

Translation

Done by editing resource files. For instance:

.../english/resources/functionalTerms.xml

<token value="[Br-]">bromide|bromid</token>
<token value="[Cl-]">chloride|chlorid</token>

.../spanish/resources/functionalTerms.xml

<token value="[Br-]">bromuro|brom</token><!--TRANSLATED-->
<token value="[Cl-]">cloruro|clor</token><!--TRANSLATED-->

Usage

Clone the repository and run Main from module quimify-opsin-english or quimify-opsin-spanish using Java 11.

Installation

To use Quimify Opsin in your project, you can generate a JAR file with dependencies by running the Maven task package with the command mvn package. The JAR files will be located at quimify-opsin-english/target and quimify-opsin-spanish/target respectively.

Alternatively, download the latest release available.

Dependencies

Quimify OPSIN uses the opsin-core module from OPSIN.

License?

Do whatever you want with this code.

However, please be aware that our code relies on open-source dependencies, each with their own licenses and usage terms. Non-compliance with their licenses could have legal consequences.