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plugin API
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Link to postPosted: Mon Jul 05, 2004 3:04 pmPost subject: plugin API Reply with quote

We would like to automate the pka and LogP/LogD calculations and capture the results for output. Is that possible?
Nora
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Joined: 25 Jun 2004
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Link to postPosted: Mon Jul 05, 2004 3:18 pmPost subject: Re: plugin API Reply with quote

Sample API usage can be found in the API doc class header of
chemaxon.marvin.plugin.CalculatorPlugin and some of the specific plugin classes, e.g. chemaxon.marvin.calculations.pKaPlugin.
Refer to:
generic example and logP example:
http://www.chemaxon.com/marvin/doc/api/chemaxon/marvin/plugin/CalculatorPlugin.html
pKa example:
http://www.chemaxon.com/marvin/doc/api/chemaxon/marvin/calculations/pKaPlugin.html
logD is similar, you can see its specific parameter settings and result getting methods in the API:
http://www.chemaxon.com/marvin/doc/api/chemaxon/marvin/calculations/logDPlugin.html#setParameters
http://www.chemaxon.com/marvin/doc/api/chemaxon/marvin/calculations/logDPlugin.html#getpHs
http://www.chemaxon.com/marvin/doc/api/chemaxon/marvin/calculations/logDPlugin.html#getlogDs

ChemAxon also has a command line tool for accessing plugin calculations (cxcalc), for example you can run pKa calculation
for an input SDF file by typing:
cxcalc pka target.sdf
you can also get plugin specific help on plugin parameters by:
cxcalc pka -h

See the cxcalc user documentation for details:
http://www.chemaxon.com/marvin/doc/user/calc.html
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