Skip to content
Open source Java-based chemistry library
Java
Branch: master
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
examples/FractalDimension update Sep 12, 2018
src/main Sync of 2019_08_23-04_00_32 Aug 23, 2019
.gitignore Added version to maifest Aug 26, 2016
LICENSE Sync of 2016_04_19-04_00_39 Apr 19, 2016
README.md
build.xml Set compiler to Java 1.8 Aug 5, 2019
pom.xml [maven-release-plugin] prepare for next development iteration Aug 1, 2019

README.md

OpenChemLib

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.

Dependencies

OpenChemLib requires JRE 8 or newer including JavaFX. Otherwise, there are no dependencies.

How to download the project

git clone https://github.com/Actelion/openchemlib.git

Folder 'examples'

Contains examples for working with the OpenChemLib library.

You can’t perform that action at this time.