Visualization

Marvin Structure, query & reaction editor, viewer & visualization

Property Prediction

Calculator Plugins Structure property prediction & calculation
Selected calculations listing
  • pKa, Major microspecies
  • logP, logD
  • Charge
  • Tautomerization
  • Stereoisomer
  • Conformation and 3D alignment
  • Topology Analysis
  • Molecular Surface Area
  • Markush Enumeration
  • Hydrogen bond donor/ acceptor
  • Structural Frameworks
  • Structure to Name
  • etc…

Chemical DB – toolkit

JChem CartridgeJChem/Oracle integration
JChem BaseStructure searching & db access
StandardizerChemical business rules processing

Chemical DB – desktop

Instant JChemStructure db management, search & prediction
JChem for ExcelEnabling chemistry in Excel

Nomenclature

Name to Structure Import & search chemical names

Enumeration

Reactor Enumeration via reaction modelling

Library analysis

JKlustor Clustering & diversity analysis
Fragmenter Decomposition to fragments and R-groups
ScreenHT pharmacophore screening

Add-ons

Markush Search Store & search Markush structures
JChem Webservices Web services integration interface