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chemaxonpropcalc

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ChemAxon property calculators

Eighteen ChemAxon property calculators have been implemented in mcule. Unlike ChemAxon properties listed in the ChemAxon property filter (which have been calculated by default parameters), these calculators can be used for on the fly generation of properties with custom settings and parameters.

When to use

If properties generated by default parameters are not adequate for a particular problem, it is recommended to use the property calculators with adjustable settings. For example, charges might need to be calculated at a specific pH when targeting enzymes working at pH other than 7.4.

How to use

Properties calculated with default parameters are available in the ChemAxon property filter. Please use the calculators only when you need to recalculate the properties with special settings.

List of ChemAxon property calculators

Access

ChemAxon property calculators can be accessed by subscribing to the ChemAxon Property package (Access and Calculator package option).

Results

  • Molecules satisfying search criteria
  • Calculated properties will be displayed in List and Table views
  • Any other properties can be displayed in Table view by clicking on the “Change table display options” link
chemaxonpropcalc.1352306231.txt.gz · Last modified: 2012/11/07 17:37 by rkiss