plugin API

05-07-2004 14:04:12

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

ChemAxon fb166edcbd

05-07-2004 14:18:28

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:

pKa example:

logD is similar, you can see its specific parameter settings and result getting methods in the API:

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: