plugin API

We would like to automate the pka and LogP/LogD calculations and capture the results for output. Is that possible?

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