title: Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.
abstract: The Chemistry Development Kit (CDK) provides methods for common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Implemented in Java, it is used both for server-side computational services, possibly equipped with a web interface, as well as for applications and client-side applets. This article introduces the CDK's new QSAR capabilities and the recently introduced interface to statistical software.
authors.affiliation: Cologne University Bioinformatics Center (CUBIC), Germany. c.steinbeck@uni-koeln.de
authors.forename: Christoph
authors.initials: C
authors.lastname: Steinbeck
authors.forename: Christian
authors.initials: C
authors.lastname: Hoppe
authors.forename: Stefan
authors.initials: S
authors.lastname: Kuhn
authors.forename: Matteo
authors.initials: M
authors.lastname: Floris
authors.forename: Rajarshi
authors.initials: R
authors.lastname: Guha
authors.forename: Egon L
authors.initials: EL
authors.lastname: Willighagen
mesh_terms: D019295:Computational Biology / Q000639:trends*; D003628:Database Management Systems; D030562:Databases, Protein; D020407:Internet; D007990:Libraries; D008958:Models, Molecular; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry; D011381:Programming Languages; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D012985:Software Design; D014584:User-Computer Interface
chemical_list: D004364:Pharmaceutical Preparations; D011506:Proteins