Centres

Centres is an open source Java library for that allows perception and labelling of stereogenic centres in chemical structures.

Functionality

• Perception and labelling of tetrahedral (R/S) and planar (Z/E) stereogenic centres
• Identification of pseudoasymetric centres r, s, z and e
• Complete implementation of the Cahn-Ingold-Prelog (CIP) priority rules as they appear in Prelog and Helmchen, 1982
• Customizable priority rules that allow perception with alternate priorities such as those suggested by Predih and Rmzinger, 1994
• Generic library allowing dependency injection of any molecule/atom object representation

Artefacts

The easiest way to use the library is with a dependency manager (Maven, Gradle or Ivy). There are currently two artefacts of the centres library. The artefacts are currently located in the EBI repository http://www.ebi.ac.uk/~maven/m2repo/ and http://www.ebi.ac.uk/~maven/m2repo_snapshots. The core (centres-core) module provides the interfaces and basic implementations of graphs/ligands and sorters. The priority (centres-priority) module provides implementations of the priority rules for ranking ligands.

Maven

<dependency>
    <artifactId>centres-core</artifactId>
    <groupId>uk.ac.ebi.centres</groupId>
    <version>0.1-SNAPSHOT</version>
</dependency>
<dependency>
    <artifactId>centres-priority</artifactId>
    <groupId>uk.ac.ebi.centres</groupId>
    <version>0.1-SNAPSHOT</version>
</dependency>

Documentation

• Learn how to use the library with your object model in the tutorial
• Access the API documentation for interfaces, classes and methods via the JavaDoc

License

Lesser General Public License 3.0

Authors

John May

References

• Prelog and Helmchen. Basic Principles of the CIP-System and Proposals for a Revision. Angewandte Chemie International Edition 21 (1982) 567-683
• Perdih and Rmzinger. Stereo-chemistry and Sequence Rules A Proposal for Modification of Cahn-Ingold-Prelog System. Tetrahedron: Asymmetry Vol 5 (1994) 835-861