Package chemaxon.calculations

package chemaxon.calculations

Provides various chemical calculations and property predictions.

Related Packages

Package	Description
chemaxon.calculations.admet	Provides ADMET property predictions including hERG activity and classification predictors.
chemaxon.calculations.api	Provides general API for chemical property calculators.
chemaxon.calculations.bbb	Provides BBB score calculator.
chemaxon.calculations.cnsmpo	Provides CNS MPO score calculator.
chemaxon.calculations.dipole	Provides molecular dipole moment calculation functionality.
chemaxon.calculations.elemental	Provides classes for elemental analysis of molecules.
chemaxon.calculations.gui	Provides GUI components for displaying and configuring calculator plugins in MarvinSketch.
chemaxon.calculations.nmr	Provides NMR (Nuclear Magnetic Resonance) chemical shift prediction calculations.
chemaxon.calculations.output	Provides classes for formatting the output of chemical calculations for CLI usage.
chemaxon.calculations.services	Provides API and support for accessing remote services.
chemaxon.calculations.solubility	Provides aqueous solubility prediction and categorization for molecules.
chemaxon.calculations.stereo	Provides calculators for stereo analysis and stereoisomer enumeration.

Class	Description
AlignmentPlugin	Calculator plugin for aligning molecule onto each other in 2D and 3D.
CalculatorPlugin	Common base class for calculator plugins.
CalculatorPlugin.HydrogenData	Data structure holding information about hydrogen atoms in molecules.
CalculatorPluginException	Exception thrown in case of plugin processing or calculation errors.
CalculatorPluginInputException	Exception that is thrown when an input molecule of CalculatorPlugin is rejected.
CalculatorPluginMDocSource	Multimolecular result source object based on result MDocument Iterator.
CalculatorPluginService<P extends CalculatorPlugin>	Base class for types that implement a functionality related to a specific CalculatorPlugin.
ChargePlugin	Plugin class for partial charge calculation.
ChemicalNamePlugin	Plugin for generating chemical names and identifiers.
ConformerPlugin	Plugin class for conformer calculation.
ElementalAnalysisPlugin	Calculates molecular formula, mass, MS mass and composition.
ElementalAnalysisPlugin.ResultType	Represents the different result types of the elemental analysis plugin.
GeometryPlugin	Plugin class for geometric properties calculations.
HBDAPlugin	Plugin class for H bond acceptor/donor calculation.
HLBPlugin	Calculates hydrophilic-lipophilic balance (HLB) of a molecule.
HLBPlugin.Builder	Deprecated, for removal: This API element is subject to removal in a future version. Deprecated, use the constructor of HLBPlugin class directly instead.
HuckelAnalysisPlugin	Plugin class for Huckel Analysis calculation.
IonChargePlugin	Plugin class for charge calculation on ionized microspecies.
IsoelectricPointPlugin	Plugin class for isoelectric point and pH - charge distribution calculation.
LogDPlugin	Plugin class for logD calculation.
LogPMethod	Enumeration of logP calculation methods.
LogPPlugin	Plugin class for logP calculation.
MajorMicrospeciesAccessorPlugin	Common base class for all plugins with possible major microspecies input.
MajorMicrospeciesPlugin	Plugin class that calculates the major microspecies on a given pH.
MarkushEnumerationPlugin	Plugin class for enumerating Markush molecules.
MolecularDynamicsPlugin	Molecular Dynamics plugin.
MSAPlugin	Plugin class for molecular surface area calculation.
OrbitalElectronegativityPlugin	Plugin class for orbital electronegativity calculation.
PkaPlugin	Plugin class for macro/micro pKa calculation.
PkaTrainingResult	Represents pKa training result.
PkaTrainingResult.PkaType	Enumeration of pKa group types representing different acidic and basic functional groups in molecules.
PolarizabilityPlugin	Plugin class for atom polarizability calculation.
RefractivityPlugin	Plugin class for refractivity calculation.
ResonancePlugin	Plugin class for finding resonant structures.
StereoisomerPlugin	Deprecated. Use StereoisomerEnumeration instead.
StructuralFrameworksPlugin	Plugin class to calculate Bemis-Murcko and other structural scaffolds of input molecules.
StructuralFrameworksPlugin.FrameworkTypes	FrameworkTypes represents the available calculations
StructuralFrameworksPlugin.VerbosePrinter	Verbose printer specification
TautomerPlugin	Plugin class for generating tautomer structures.
TopologyAnalysisPlugin	Calculates topological data.
TPSAPlugin	Plugin class for TPSA (topological polar surface area) calculation.