Chemistry Development Kit

Contact: Nina Jeliazkova

Categories: Descriptor calculation

Exposed methods:

Description:

The Chemistry Development Kit (CDK) is a Java library for structural chemo- and bioinformatics. It is now
developed by more than 50 developers all over the world and used in more than 10 different academic as well
as industrial projects world wide. A number of descriptor implementations are available.

Background (publication date, popularity/level of familiarity, rationale of approach, further comments)
Started in 2000, large code base, references : [CDK], [STE03], [STE06]

Comments (including reviews)
A dictionary of the descriptors with references is available at :
http://qsar.sourceforge.net/dicts/qsar-descriptors/index.xhtml

Type of Descriptor:

Substructural, physicochemical, topological, etc:
cdk.qsar.BCUTDescriptor
cdk.qsar.CPSADescriptor
cdk.qsar.WHIMDescriptor
cdk.qsar.APolDescriptor
cdk.qsar.AromaticAtomsCountDescriptor
cdk.qsar.AromaticBondsCountDescriptor
cdk.qsar.AtomCountDescriptor
cdk.qsar.AtomDegreeDescriptor
cdk.qsar.AtomHybridizationDescriptor
cdk.qsar.AtomHybridizationVSEPRDescriptor
cdk.qsar.AtomValenceDescriptor
cdk.qsar.InductiveAtomicHardnessDescriptor
cdk.qsar.InductiveAtomicSoftnessDescriptor
cdk.qsar.BondCountDescriptor
cdk.qsar.BondsToAtomDescriptor
cdk.qsar.BPolDescriptor
cdk.qsar.ConnectivityOrderZeroDescriptor
cdk.qsar.CarbonConnectivityOrderZeroDescriptor
cdk.qsar.ValenceConnectivityOrderZeroDescriptor
cdk.qsar.ValenceCarbonConnectivityOrderZeroDescriptor
cdk.qsar.ConnectivityOrderOneDescriptor
cdk.qsar.CarbonConnectivityOrderOneDescriptor
cdk.qsar.ValenceConnectivityOrderOneDescriptor
cdk.qsar.ValenceCarbonConnectivityOrderOneDescriptor
cdk.qsar.DistanceToAtomDescriptor
cdk.qsar.EccentricConnectivityIndexDescriptor
cdk.qsar.EffectivePolarizabilityDescriptor
cdk.qsar.GravitationalIndexDescriptor
cdk.qsar.HBondDonorCountDescriptor
cdk.qsar.HBondAcceptorCountDescriptor
cdk.qsar.IsProtonInAromaticSystemDescriptor
cdk.qsar.IsProtonInConjugatedPiSystemDescriptor
cdk.qsar.KappaShapeIndicesDescriptor
cdk.qsar.RuleOfFiveDescriptor

Interfaces: Standalone application

Priority: Medium

Development status:

Homepage:

Dependencies:

Technical details

Data: No

Software: Yes

Programming language(s): Java

Operating system(s): Linux, Windows, MacOS

Input format: A Java class, representing chemical structure in CDK library

Output format: A Java class, representing descriptor value in CDK library

License: LGPL

References

References:
[CDK] http://sourceforge.net/projects/cdk
[STE03] Steinbeck, C.; Han, Y. Q.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E.L.( 2003) The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics. Journal of Chemical Information and Computer Sciences, 43, 493-500. doi:10.1021/ci025584y
[STE06] Steinbeck, C.; Hoppe, C.; Kuhn, S.; Floris, M.; Guha, R.; Willighagen, E.L. (2006) Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics. Current pharmaceutical design, 12, 2111-20. doi:10.2174/138161206777585274