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HOWTO-INSTALL.md

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How to Build and Run

Requirements

  • Java 25+ (JDK 25 recommended)
  • Maven 3.9+

Build

mvn -U clean package

This produces target/smsd-7.1.1-jar-with-dependencies.jar (fat JAR with all dependencies).

Run Tests

mvn clean test

Run the CLI

java -jar target/smsd-*-jar-with-dependencies.jar \
  --Q SMI --q "CCN" \
  --T SMI --t "CCCNC" \
  -m --json - --json-pretty

Docker

docker build -t smsd .
docker run --rm smsd --Q SMI --q "c1ccccc1" --T SMI --t "c1ccc(O)cc1" --json -

Notes

  • The test suite exercises substructure and MCS across 420 cases, including recursive SMARTS, adversarial edge cases, and large molecules.
  • Cross-platform launcher scripts are generated at src/scripts/smsd and src/scripts/smsd.bat.