Overview
Calculator Plugins are ChemAxons range of structure based prediction tools. Single or small numbers of structures can be processed from the Tools menu of MarvinSketch and MarvinView. For batch processing they can be called from command line (via
cxcalc), ChemAxon´s
Chemical Terms and from the
API.
Through ChemAxon´s Chemical Terms language, plugin calculations can be used for filtering database search results, to define automatically calculated database fields from JChem Base, JChem Cartridge and Instant JChem and to specify reaction rules in our virtual reaction processing tool, Reactor. JChem Cartridge also provides Oracle SQL operators for calling Chemical Terms. Calculation parameters can be specified for processing.
Calculator Plugins are based on an open plugin format allowing users to implement their own calculations.
Calculator Plugins are licensed per functional area (as grouped below) by user, for single or batch processing and an unlimited Calculator Pack. All licenses include use in all ChemAxon applications and toolkits.
Free unlimited online tryout, please visit this link (Java required) – opens in new window.
Download the technical presentation here.
Elemental Analysis
IUPAC Name
Protonation
Partitioning
Charge
Isomers
Conformation
Geometry
Markush
Predictor
Other
FAQ
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What are Calculator Plugins?
Calculator Plugins are ChemAxon’s range of structure based prediction tools.
What are Calculator Plugins good for?
The plugins calculate chemical properties descriptors from chemical structures.
Who uses this plugins?
Chemists, cheminformaticians, medicinal chemists.
Do I have to do programming for using Calculator Plugins?
Not necessarily. Single or small numbers of structures can be processed from the Tools menu of MarvinSketch and MarvinView. For batch processing, they are called from command line (via cxcalc), ChemAxon´s Chemical Terms and from the API.
What kind of additional software is needed?
Java 1.5 or later, also included in installer.
Can I make up my own calculations?
Sure. Calculator Plugins are based on an open plugin format allowing users to implement their own calculations.
I need only one or two plugins, do I have to buy the licence for all?
Not at all. We offer several packages where related claculations are grouped. You only have to purchase the one you really need.
I get different results compared to calculations of other providers. Which one is better?
Like every software on the market, we use experimental data to give an approximation for the values you need. Due to differences in the applied methods, results will not be exactly the same as other vendors’, tho we understand we compare well with unpublished experimental data .
