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JonasSchaub committed Feb 2, 2024
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[![GitHub issues](https://img.shields.io/github/issues/JonasSchaub/ErtlFunctionalGroupsFinder.svg)](https://GitHub.com/JonasSchaub/ErtlFunctionalGroupsFinder/issues/)
[![GitHub contributors](https://img.shields.io/github/contributors/JonasSchaub/ErtlFunctionalGroupsFinder.svg)](https://GitHub.com/JonasSchaub/ErtlFunctionalGroupsFinder/graphs/contributors/)
[![GitHub release](https://img.shields.io/github/release/JonasSchaub/ErtlFunctionalGroupsFinder.svg)](https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/releases/)
[![Maven Central](https://maven-badges.herokuapp.com/maven-central/io.github.jonasschaub/ErtlFunctionalGroupsFinder/badge.svg)](https://maven-badges.herokuapp.com/maven-central/io.github.jonasschaub/ErtlFunctionalGroupsFinder)
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[![Quality Gate Status](https://sonarcloud.io/api/project_badges/measure?project=JonasSchaub_ErtlFunctionalGroupsFinder&metric=alert_status)](https://sonarcloud.io/summary/new_code?id=JonasSchaub_ErtlFunctionalGroupsFinder)
[![Software Article - JChemInf](https://img.shields.io/badge/Software_Article-JChemInf-blue)](https://doi.org/10.1186/s13321-019-0361-8)
[![GitHub - Wiki](https://img.shields.io/badge/GitHub-Wiki-blue?logo=GitHub)](https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/wiki)


![ErtlFunctionalGroupsFinder_logo](./Logo/Ertl.png)
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## Contents of this repository
### Sources
The <a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/tree/master/src">"src"</a> subfolder contains
The <a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/tree/main/src">"src"</a> subfolder contains
all source code packages including JUnit tests.

### Tests
The test class <i>ErtlFunctionalGroupsFinderTest</i> tests the functionalities of ErtlFunctionalGroupsFinder.
Among other things, it tests whether the correct functional groups are detected in example molecules.

### Test resources
The test <a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/tree/master/src/test/resources">"resources"</a> subfolder
The test <a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/tree/main/src/test/resources">"resources"</a> subfolder
contains an SD file with a small subset of small molecules taken from the [Chemical Entities of Biological Interest (ChEBI) database](http://www.ebi.ac.uk/chebi)
for example usage purposes. The database is licensed under the [Creative Commons License (CC BY 4.0)](https://creativecommons.org/licenses/by/4.0/)
which allows distribution and modification.

### Performance Snapshot CMD Application
The folder <a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/tree/master/Performance_Snapshot_App_jar">"Performance_Snapshot_App_jar"</a>
contains the executable JAVA archive <i>ErtlFunctionalGroupsFinder-PerformanceSnapshotApp-1.2.0.0.jar</i>.
The folder <a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/tree/main/Performance_Snapshot_App_jar">"Performance_Snapshot_App_jar"</a>
contains the executable JAVA archive <i>ErtlFunctionalGroupsFinder-PerformanceSnapshotApp.jar</i>.
It can be executed from the command-line (command: java -jar) to do a performance snapshot of the ErtlFunctionalGroupsFinder.find()
method under parallelization on multiple threads.
For more details see the file
<a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/blob/master/Performance_Snapshot_App_jar/Performance%20usage%20instructions.txt">"Performance usage instructions.txt"</a>
<a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/blob/main/Performance_Snapshot_App_jar/Performance%20usage%20instructions.txt">"Performance usage instructions.txt"</a>

## Example initialization and usage of ErtlFunctionalGroupsFinder
see in <a href="https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/wiki">"wiki"</a>
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<br>
In order to open the project locally, e.g. to extend it, download or clone the repository and
open it in a Gradle-supporting IDE (e.g. IntelliJ) as a Gradle project and execute the build.gradle file.
Gradle will then take care of installing all dependencies. A Java Development Kit (JDK) of version 21 or higher must also
Gradle will then take care of installing all dependencies. A Java Development Kit (JDK) of version 11 or higher must also
be pre-installed.

## Dependencies
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