OpenChemLib is Java based framework providing cheminformatics core functionality and user interface components. Its main focus is on organics chemistry and small molecules. It is built around a StereoMolecule class, which represents a molecule using atom and bond tables, provides atom neighbours, ring and aromaticity information, and supports MDL's concept of enhanced stereo representation. Additional classes provide, 2D-depiction, descriptor calculation, molecular similarity and substructure search, reaction search, property prediction, conformer generation, support for molfile and SMILES formats, energy minimization, ligand-protein interactions, and more. OpenChemLib's idcode represents molecules, fragments or reactions as canonical, very compact string that includes stereo and query features. Different to other cheminformatics frameworks, OpenChemLib also provides user interface components that allow to easily embed chemical functionality into Java applications, e.g. to display or edit chemical structures or reactions.
OpenChemLib requires JRE 8 or newer including JavaFX. Otherwise, there are no dependencies.
git clone https://github.com/Actelion/openchemlib.gitTo build the project with maven run the following from within the project directory:
./mvnw packageTo build the project using the JDK only (Mac, Linux) run this from within the project directory:
./buildOpenChemLib
Contains examples for working with the OpenChemLib library.
ant
java -classpath build com.actelion.research.chem.contrib.DiastereoIDTest