ChemAxon b124dd5f17

30-08-2004 13:50:08


Calculator Plugins - Unlimited structure based predictions

Ordinarily our Marvin implementations allow a limited number of calculations before requiriing a license key. This implementation allows visitors an unlimited number of structure based calculations - including; pKa, logP, logD, polar surface area (PSA), charge distribution, polarizability prediction, H-bond aceptor/donor, major microspecies, reactivity, refractivity and elemental analysis.


Try JChem Base

These are 3 examples of JChem implementations using different structure databases and offering different functionalities of JChem. "Example 2" currently (Dec 04) offers the greatest demonstration of JChem capabilities allowing users to select from chemical searching (substructure, superstructure, exact and dissimilarity) as well as optimized pharmacophore screening for a range of receptor families. Pharmacophore groups can be coloured and substructures can be coloured and alligned. Pre-configured Chemical Terms expressions (Lipinski rules, Drug-likeness, etc) can be included within a structure search

Try Reactor

The reaction process is defined over 2 stages. In the first stage you define the reaction to be performed and its rules. Reactions can be provided either by selecting from the given ChemAxon Reaction Library, typing reaction SMARTS, providing a reaction file or drawing a reaction in the reaction editor. During the second stage (next page) reactants are specified to perform the reaction upon. Reactants can be uploaded from file, typed as SMILES or drawn in the chemical editor. Implementation specific help is available

ChemAxon b124dd5f17

17-03-2007 01:34:45


New web page on the site listing all public implementations of all of our tools, see here: