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338 Database entries



CDK


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OS: Linux

License: Freeware





Features:

2D Diagrams JChemPaint 2D diagram editor
edits molecules and reactions
Structure Diagram Layout
small library of templates

3D Rendering

integration with Jmol

Input/Output

Chemical Markup Language
SMILES parsing/generation
MDL molfile support (limited)
InChI (via JNI bridge)
many other readers
XYZ, ShelX, HIN, GhemicalMM, Mol2
interface to OpenBabel (via command line)
rule based IUPAC name parser

Virtual Screening

molecular, atomic and bond descriptors
LogP, TPSA, Rule-of-Five, many more
Gasteiger-Marsili charges (sigma and pi)
interface to R and Weka for modeling
path-based Fingerprinter

Modelling

3D model builder
atom typing
MM2, MMFF94, CDK-internal
MMFF94 force field
Kabsch alignment

Chemical Graphs

isomorphism detection
maximal common substructure search
substructure searching (SMARTS like)
ring searches (SSSR, all rings)

Properties

NMR prediction

Structure Generation

deterministic generator
stochastic generators
genetic algorithm based
simulated annealing based

Bioinformatics

BioJava interface

Protein Structures

PDB reading
active site detection
sequence to connectivity table

http://sourceforge.net/apps/mediawiki/cdk/index.php?title=Main_Page



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