Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.
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.
Steinbeck
Christoph
C
Cologne University Bioinformatics Center (CUBIC), Germany. c.steinbeck@uni-koeln.de
Hoppe
Christian
C
Kuhn
Stefan
S
Floris
Matteo
M
Guha
Rajarshi
R
Willighagen
Egon L
EL
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
D004364:Pharmaceutical Preparations; D011506:Proteins