Deprecated API
Contents
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Terminally Deprecated ElementsElementDescriptionUse
CalculatorPlugin.getPh()instead. This method will be removed in a future version.Not used anymore, no replacement.UseHBDAPlugin.getPhValues()instead. This method will be removed in a future version.UseHBDAPlugin.setPhLower(double)instead. This method will be removed in a future version.UseHBDAPlugin.setPhStep(double)instead. This method will be removed in a future version.UseHBDAPlugin.setPhUpper(double)instead. This method will be removed in a future version.Deprecated, use the constructor ofHLBPluginclass directly instead.Deprecated, useHLBPlugin.getDaviesHLBValue()instead.Deprecated, useHLBPlugin.getGriffinHLBValue()instead.Deprecated, useHLBPlugin.getHLBValue()instead.Deprecated, useHLBPlugin.getRequiredHLBValue()instead.Deprecated, useHLBPlugin.enableRequiredHLBValue(boolean)instead.UseIsoelectricPointPlugin.getPhValues()instead. This method will be removed in a future version.UseIsoelectricPointPlugin.getIsoelectricPoint()instead. This method will be removed in a future version.UseIsoelectricPointPlugin.getPkaOfIsoelectricPoint()instead. This method will be removed in a future version.UseIsoelectricPointPlugin.setPh(double)instead. This method will be removed in a future version.UseIsoelectricPointPlugin.setPhLower(double)instead. This method will be removed in a future version.UseIsoelectricPointPlugin.setPhStep(double)instead. This method will be removed in a future version.UseIsoelectricPointPlugin.setPhUpper(double)instead. This method will be removed in a future version.UseLogDPlugin.calcLogD(double)instead. This method will be removed in a future version.UseLogDPlugin.getLogD()instead. This method will be removed in a future version.UseLogDPlugin.getLogDValues()instead. This method will be removed in a future version.UseLogDPlugin.getPhValues()instead. This method will be removed in a future version.UseLogDPlugin.getReferenceLogDValues()instead. This method will be removed in a future version.UseLogDPlugin.getReferencePhValues()instead. This method will be removed in a future version.UseLogDPlugin.setChlorideIonConcentration(double)instead. This method will be removed in a future version.UseLogDPlugin.setLogPMethod(LogPMethod)instead. This method will be removed in a future version.UseLogDPlugin.setPh(double)instead. This method will be removed in a future version.UseLogDPlugin.setPhLower(double)instead. This method will be removed in a future version.UseLogDPlugin.setPhStep(double)instead. This method will be removed in a future version.UseLogDPlugin.setPhUpper(double)instead. This method will be removed in a future version.UseLogDPlugin.setPkaCorrectionLibrary(InputStream)instead. This method will be removed in a future version.UseLogDPlugin.setPkaCorrectionLibrary(String)instead. This method will be removed in a future version.UseLogPPlugin.getAtomLogPIncrement(int)instead. This method will be removed in a future version.UseLogPPlugin.getLogDAtIsoelectricPoint()instead. This method will be removed in a future version.UseLogPPlugin.getLogPMicro()instead. This method will be removed in a future version.UseLogPPlugin.getLogPNonionic()instead. This method will be removed in a future version.UseLogPPlugin.getLogPTrue()instead. This method will be removed in a future version.UseLogPPlugin.getStructuralLogPIncrement()instead. This method will be removed in a future version.UseLogPPlugin.setChlorideIonConcentration(double)instead. This method will be removed in a future version.UseLogPPlugin.setLogPMethod(LogPMethod)instead. This method will be removed in a future version.UseMajorMicrospeciesAccessorPlugin.getPh()instead. This method will be removed in a future version.UseMajorMicrospeciesAccessorPlugin.setPh(double)instead. This method will be removed in a future version.UseMajorMicrospeciesPlugin.getPh()instead. This method will be removed in a future version.UseMajorMicrospeciesPlugin.setPh(double)instead. This method will be removed in a future version.UsePkaPlugin.DEF_IONIC_STRENGTHinstead. This constant will be removed in a future release.UsePkaPlugin.DEF_MAX_IONSinstead. This constant will be removed in a future release.UsePkaPlugin.DYNAMIC_PKA_PREFIXinstead. This constant will be removed in a future release.UsePkaPlugin.getMacroPkaValues(int)instead. This method will be removed in a future version.UsePkaPlugin.getMacroPkaValues(int, double[], int[])instead. This method will be removed in a future version.UsePkaPlugin.getMacrospeciesCharge(int)instead. This method will be removed in a future version.No replacement. This method will be removed in a future version.UsePkaPlugin.getPhValues()instead. This method will be removed in a future version.UsePkaPlugin.getPka(int)instead. This method will be removed in a future version.UsePkaPlugin.getPkaConcentration(int)instead. This method will be removed in a future version.UsePkaPlugin.getPkaMixed(int)instead. This method will be removed in a future version.UsePkaPlugin.getPkaPrefixType()instead. This method will be removed in a future version.UsePkaPlugin.getPkaType(int)instead. This method will be removed in a future version.UsePkaPlugin.getPkaValues(int, int)instead. This method will be removed in a future version.UsePkaPlugin.setAcidicPkaUpperLimit(double)instead. This method will be removed in a future version.UsePkaPlugin.setBasicPkaLowerLimit(double)instead. This method will be removed in a future version.UsePkaPlugin.setMicroPkaCalc(boolean)instead. This method will be removed in a future version.UsePkaPlugin.setPh(double)instead. This method will be removed in a future version.UsePkaPlugin.setPhLower(double)instead. This method will be removed in a future version.UsePkaPlugin.setPhStep(double)instead. This method will be removed in a future version.UsePkaPlugin.setPhUpper(double)instead. This method will be removed in a future version.UsePkaPlugin.setPkaPrefixType(int)instead. This method will be removed in a future version.UsePkaPlugin.STATIC_PKA_PREFIXinstead. This constant will be removed in a future release.No longer used, always returns null.UseTautomerPlugin.setPh(double)instead. This method will be removed in a future version.StructureCheckerErrorType.INVALID_COORDINATION_SYSTEMis used insteadStructureCheckerErrorType.MULTIPLE_COMPONENTis used insteadStructureCheckerErrorType.PSEUDOis used insteadStructureCheckerErrorType.SOLVENT_AMBIGUOUSis used insteadThis error type is not used, will be removedUseChemTermsExpression.evaluateBoolean(C)instead.UseChemTermsExpression.evaluateBooleanArray(C)instead.UseChemTermsExpression.evaluateDouble(C)instead.UseChemTermsExpression.evaluateDoubleArray(C)instead.UseStereoActivePart.getLigandIndexes()instead.UseStereoActivePart.getActiveAtomIndex()instead.UseProgressMonitorinstead.UseECFP.fromIdentifierSet(Set)instead.UseECFP.getIdentifierCount()instead.UseECFP.toIdentifierSet()insteadVisibility will be restricted, no replacement method will be provided.The support of user-defined formats will be removed.The support of user-defined formats will be removed.For in-house use only. Will be moved.For in-house use only. Will be moved.Should not be public. Visibility will be restricted inRemovalDate.JUL_01_2027designed for MarvinView, do not use.designed for MarvinView, do not use.Not supported anymoreNot supported anymoreUseAutoMapper.mapReactions(MolImporter, MolExporter)instead. This method will be removed in a future release.UseAutoMapper.mapReactions(MolImporter, MolExporter, Options)instead. This method will be removed in a future release.No replacement. This method will be removed in a future release.UseAutoMapper.mapReactions(Collection, Options)instead. This method will be removed in a future release.No replacement. This method will be removed in a future release.UseAutoMapper.mapReactions(Molecule...)instead. This method will be removed in a future release.UseAutoMapper.mapReactions(Collection)instead. This method will be removed in a future release.UseAutoMapper.mapReactions(Collection, Options)instead. This method will be removed in a future release.No replacement. This method will be removed in a future release.No longer supported, useDispOptConsts.RS_ALLoption instead.No longer supported, useDispOptConsts.RS_ALL_Soption instead.This method will be removed in a future release, useHitDisplayTool.getHits(int)instead.useStandardizerConfiguration.filterGroups(String...)on the configuration returned by the methodStandardizer.getConfiguration()This class is deprecated and subject to removal in a future release. Please use the appropriate methods ofMoleculeGraphandMoleculeinstead.Deprecated for removal, no replacement.Deprecated for removal, no replacement.Not used anymore, will be removed in future releases.Not used anymore, will be removed in future releases.Deprecated for removal, no replacement.useMolecule()andMoleculeGraph.add(MolAtom)useMolecule()andMolecule.add(MolBond)useMolecule.getSgroupArray()instead.as of Marvin 6.2 replaced byMolecule.hasContractedSgroup()Deprecated for removal, no replacement.useMoleculeGraph.atoms()orMoleculeGraph.getAtomArray()instead.useMoleculeGraph.bonds()orMoleculeGraph.getBondArray()instead.Deprecated for removal, no replacement.useMoleculeGraph.atoms()orMoleculeGraph.getAtomArray()instead.useMoleculeGraph.bonds()orMoleculeGraph.getBondArray()instead.useMoleculeGraph.atoms()orMoleculeGraph.getAtomArray()instead.useMoleculeGraph.bonds()orMoleculeGraph.getBondArray()instead.replaced bySgroup.checkConsistency()No longer supported, useStereoConstants.CHIRALITYSUPPORT_ALLoption instead.
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Deprecated Interfaces
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Deprecated ClassesClassDescriptionDeprecated, use the constructor of
HLBPluginclass directly instead.UseStereoisomerEnumerationinstead.This checker is no longer supported.This class is deprecated and subject to removal in a future release. Please use the appropriate methods ofMoleculeGraphandMoleculeinstead.Don't use this class directly, useAdvancedCheckerRunnerinstead.
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Deprecated FieldsFieldDescriptionNot used anymore, no replacement.Use
PkaPlugin.DEF_IONIC_STRENGTHinstead. This constant will be removed in a future release.UsePkaPlugin.DEF_MAX_IONSinstead. This constant will be removed in a future release.UsePkaPlugin.DYNAMIC_PKA_PREFIXinstead. This constant will be removed in a future release.UsePkaPlugin.STATIC_PKA_PREFIXinstead. This constant will be removed in a future release.in 6.2.0 use atomNumberingType parameter instead.No longer supported, useDispOptConsts.RS_ALLoption instead.No longer supported, useDispOptConsts.RS_ALL_Soption instead.As of Marvin 5.11
Graph invariants are checked by default when calculating CIS/TRANS stereo, so this option is out of use.Not used anymore, will be removed in future releases.Not used anymore, will be removed in future releases.No longer supported, useStereoConstants.CHIRALITYSUPPORT_ALLoption instead.As of Marvin 6.1,
Usage:In the specified methods the CIS|TRANS or CIS|TRANS|CTUNSPEC values are used instead.
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Deprecated MethodsMethodDescriptionuse
ShapeData.toData()instead.UseCalculatorPlugin.getPh()instead. This method will be removed in a future version.For internal use only.For internal use only.Only intended for internal use.For internal use only.For internal use only.UseHBDAPlugin.getPhValues()instead. This method will be removed in a future version.UseHBDAPlugin.setPhLower(double)instead. This method will be removed in a future version.UseHBDAPlugin.setPhStep(double)instead. This method will be removed in a future version.UseHBDAPlugin.setPhUpper(double)instead. This method will be removed in a future version.Deprecated, useHLBPlugin.getDaviesHLBValue()instead.Deprecated, useHLBPlugin.getGriffinHLBValue()instead.Deprecated, useHLBPlugin.getHLBValue()instead.Deprecated, useHLBPlugin.getRequiredHLBValue()instead.Deprecated, useHLBPlugin.enableRequiredHLBValue(boolean)instead.UseIsoelectricPointPlugin.getPhValues()instead. This method will be removed in a future version.UseIsoelectricPointPlugin.getIsoelectricPoint()instead. This method will be removed in a future version.UseIsoelectricPointPlugin.getPkaOfIsoelectricPoint()instead. This method will be removed in a future version.UseIsoelectricPointPlugin.setPh(double)instead. This method will be removed in a future version.UseIsoelectricPointPlugin.setPhLower(double)instead. This method will be removed in a future version.UseIsoelectricPointPlugin.setPhStep(double)instead. This method will be removed in a future version.UseIsoelectricPointPlugin.setPhUpper(double)instead. This method will be removed in a future version.UseLogDPlugin.calcLogD(double)instead. This method will be removed in a future version.UseLogDPlugin.getLogD()instead. This method will be removed in a future version.UseLogDPlugin.getLogDValues()instead. This method will be removed in a future version.UseLogDPlugin.getPhValues()instead. This method will be removed in a future version.UseLogDPlugin.getReferenceLogDValues()instead. This method will be removed in a future version.UseLogDPlugin.getReferencePhValues()instead. This method will be removed in a future version.UseLogDPlugin.setChlorideIonConcentration(double)instead. This method will be removed in a future version.UseLogDPlugin.setLogPMethod(LogPMethod)instead. This method will be removed in a future version.UseLogDPlugin.setPh(double)instead. This method will be removed in a future version.UseLogDPlugin.setPhLower(double)instead. This method will be removed in a future version.UseLogDPlugin.setPhStep(double)instead. This method will be removed in a future version.UseLogDPlugin.setPhUpper(double)instead. This method will be removed in a future version.UseLogDPlugin.setPkaCorrectionLibrary(InputStream)instead. This method will be removed in a future version.UseLogDPlugin.setPkaCorrectionLibrary(String)instead. This method will be removed in a future version.UseLogPPlugin.getAtomLogPIncrement(int)instead. This method will be removed in a future version.UseLogPPlugin.getLogDAtIsoelectricPoint()instead. This method will be removed in a future version.UseLogPPlugin.getLogPMicro()instead. This method will be removed in a future version.UseLogPPlugin.getLogPNonionic()instead. This method will be removed in a future version.UseLogPPlugin.getLogPTrue()instead. This method will be removed in a future version.UseLogPPlugin.getStructuralLogPIncrement()instead. This method will be removed in a future version.UseLogPPlugin.setChlorideIonConcentration(double)instead. This method will be removed in a future version.UseLogPPlugin.setLogPMethod(LogPMethod)instead. This method will be removed in a future version.UseMajorMicrospeciesAccessorPlugin.getPh()instead. This method will be removed in a future version.UseMajorMicrospeciesAccessorPlugin.setPh(double)instead. This method will be removed in a future version.UseMajorMicrospeciesPlugin.getPh()instead. This method will be removed in a future version.UseMajorMicrospeciesPlugin.setPh(double)instead. This method will be removed in a future version.For internal use only.UsePkaPlugin.getMacroPkaValues(int)instead. This method will be removed in a future version.UsePkaPlugin.getMacroPkaValues(int, double[], int[])instead. This method will be removed in a future version.UsePkaPlugin.getMacrospeciesCharge(int)instead. This method will be removed in a future version.No replacement. This method will be removed in a future version.UsePkaPlugin.getPhValues()instead. This method will be removed in a future version.UsePkaPlugin.getPka(int)instead. This method will be removed in a future version.UsePkaPlugin.getPkaConcentration(int)instead. This method will be removed in a future version.UsePkaPlugin.getPkaMixed(int)instead. This method will be removed in a future version.UsePkaPlugin.getPkaPrefixType()instead. This method will be removed in a future version.UsePkaPlugin.getPkaType(int)instead. This method will be removed in a future version.UsePkaPlugin.getPkaValues(int, int)instead. This method will be removed in a future version.UsePkaPlugin.setAcidicPkaUpperLimit(double)instead. This method will be removed in a future version.UsePkaPlugin.setBasicPkaLowerLimit(double)instead. This method will be removed in a future version.For internal use only.UsePkaPlugin.setMicroPkaCalc(boolean)instead. This method will be removed in a future version.UsePkaPlugin.setPh(double)instead. This method will be removed in a future version.UsePkaPlugin.setPhLower(double)instead. This method will be removed in a future version.UsePkaPlugin.setPhStep(double)instead. This method will be removed in a future version.UsePkaPlugin.setPhUpper(double)instead. This method will be removed in a future version.UsePkaPlugin.setPkaPrefixType(int)instead. This method will be removed in a future version.No longer used, always returns null.UseTautomerPlugin.setPh(double)instead. This method will be removed in a future version.For internal use only.UseChemTermsExpression.evaluateBoolean(C)instead.UseChemTermsExpression.evaluateBooleanArray(C)instead.UseChemTermsExpression.evaluateDouble(C)instead.UseChemTermsExpression.evaluateDoubleArray(C)instead.useReactionContext.setReaction(RxnMolecule)instead. Sets the map -> product atom array.UseReactionContext.setReaction(RxnMolecule)instead. Sets the products.useReactionContext.setReaction(RxnMolecule)instead. Sets the map -> reactant atom array.UseReactionContext.setReaction(RxnMolecule)instead. Sets the reactants.UseStereoActivePart.getLigandIndexes()instead.UseStereoActivePart.getActiveAtomIndex()instead.UseECFP.fromIdentifierSet(Set)instead.UseECFP.getIdentifierCount()instead.UseECFP.toIdentifierSet()insteadVisibility will be restricted, no replacement method will be provided.The support of user-defined formats will be removed.The support of user-defined formats will be removed.For in-house use only. Will be moved.For in-house use only. Will be moved.UseMolImporter.importMol(String, String)instead and pass the options as a string (call toString() on the object). This method will be removed in a future release.Should not be public. Visibility will be restricted inRemovalDate.JUL_01_2027designed for MarvinView, do not use.designed for MarvinView, do not use.Not supported anymoreNot supported anymoreUseAutoMapper.mapReactions(MolImporter, MolExporter)instead. This method will be removed in a future release.UseAutoMapper.mapReactions(MolImporter, MolExporter, Options)instead. This method will be removed in a future release.No replacement. This method will be removed in a future release.UseAutoMapper.mapReactions(Collection, Options)instead. This method will be removed in a future release.No replacement. This method will be removed in a future release.UseAutoMapper.mapReactions(Molecule...)instead. This method will be removed in a future release.UseAutoMapper.mapReactions(Collection)instead. This method will be removed in a future release.UseAutoMapper.mapReactions(Collection, Options)instead. This method will be removed in a future release.No replacement. This method will be removed in a future release.This method will be removed in a future release, useHitDisplayTool.getHits(int)instead.useStandardizerConfiguration.filterGroups(String...)on the configuration returned by the methodStandardizer.getConfiguration()As of Marvin 5.9, replaced by a similar methodPeriodicTable.findAtomicNumber(String).
The recommended method does not work for symbol not representing a chemical element (e.g. R-atom, any atom), as this method should not have worked on them either.as of Marvin 6.0 replaced bySuperatomSgroup.getAttachmentPointOrders(MolAtom).
If the atom takes place in a Superatom S-group then it's attachment point orders can be reached through the Superatom S-group.Deprecated for removal, no replacement.Deprecated for removal, no replacement.As of Marvin 5.9, replaced by a similar methodPeriodicTable.findAtomicNumber(String).
The recommended method does not work for symbol that does not represent a chemical element (e.g. R-atom, any atom), as this method should not have worked on them either.as of Marvin 6.0, replaced bySuperatomSgroup.addAttachmentPoint(MolAtom), orSuperatomSgroup.addAttachmentPoint(MolAtom, int).as of Marvin 6.0, replaced bySuperatomSgroup.addAttachmentPoint(MolAtom), orSuperatomSgroup.addAttachmentPoint(MolAtom, int).as of Marvin 6.3. useMolAtom.setSpecIsotopeSymbolPreferred(boolean)andMolAtom.setMassno(int)instead.Deprecated for removal, no replacement.as of Marvin 6.3.
Not supported feature.UseMolecule.findAllSgroupsContaining(MolAtom), as there can be multiple largest S-groups containing a certain atomUseMolecule.findSmallestSgroupsContaining(MolAtom), as there can be multiple smallest S-groups containing a certain atomUseMolecule.findSmallestSgroupsContaining(MolAtom), as there can be multiple smallest S-groups containing a certain atomuseMolecule.getSgroupArray()instead.as of Marvin 6.2 replaced byMolecule.hasContractedSgroup()as of Marvin 6.2, useMolecule.expandSgroups(int)orMolecule.contractSgroups(int)instead with option parameterExpandable.LEAVE_COORDS_UNCHANGEDas of Marvin 6.2, useMolecule.expandSgroups(int)orMolecule.contractSgroups(int)instead with option parameterExpandable.LEAVE_COORDS_UNCHANGEDas of Marvin 6.3. useMolecule.ungroupSgroup(Sgroup)instead.as of Marvin 6.3.
Not supported feature.Deprecated for removal, no replacement.useMoleculeGraph.atoms()orMoleculeGraph.getAtomArray()instead.useMoleculeGraph.bonds()orMoleculeGraph.getBondArray()instead.For internal use only.useMolAtom.getLonePairCount()insteadas of Marvin 6.2, may construct inconsistentMoleculeGraph. Similar functionality is performed byMoleculeGraph.add(MolAtom).as of Marvin 6.2, may construct inconsistentMoleculeGraph. Similar functionality is performed byMoleculeGraph.add(MolBond).as of Marvin 6.2, may construct inconsistentMoleculeGraph. UseMoleculeGraph.removeBond(MolBond)for removal andMoleculeGraph.add(MolBond)for adding a new bond to the molecule.as of Marvin 6.2, may construct inconsistentMoleculeGraph. UseMoleculeGraph.removeAtom(int)for atom removal andMoleculeGraph.add(MolAtom)for adding new atoms.as of Marvin 6.2, may construct inconsistentMoleculeGraph. UseMoleculeGraph.removeBond(MolBond)for bond removal andMoleculeGraph.add(MolBond)for adding a new bond to the molecule.Deprecated for removal, no replacement.as of Marvin 6.3.
Not supported feature.useMoleculeGraph.atoms()orMoleculeGraph.getAtomArray()instead.useMoleculeGraph.bonds()orMoleculeGraph.getBondArray()instead.as of Marvin 6.2, may constructs inconsistentMoleculeGraph. UseMoleculeGraph.removeBond(MolBond)for bond removal andRgMolecule.add(MolBond)for adding a new bond to the molecule.as of Marvin 6.2, may constructs inconsistentMoleculeGraph. UseMoleculeGraph.removeAtom(MolAtom)andRgMolecule.add(MolAtom)to modify the structure.as of Marvin 6.2, may constructs inconsistentMoleculeGraph. UseMoleculeGraph.removeBond(MolBond)for bond removal andRgMolecule.add(MolBond)for adding a new bond to the molecule.as of Marvin 6.3.
Not supported feature.useMoleculeGraph.atoms()orMoleculeGraph.getAtomArray()instead.useMoleculeGraph.bonds()orMoleculeGraph.getBondArray()instead.As of Marvin 6.2, may constructs inconsistentMoleculeGraph. UseMoleculeGraph.removeAtom(MolAtom)andRxnMolecule.add(MolAtom)to modify the structure.as of Marvin 6.2, may constructs inconsistentMoleculeGraph. UseMoleculeGraph.removeBond(MolBond)for bond removal andRxnMolecule.add(MolBond)for adding a new bond to the molecule.as of Marvin 6.2. UseSelectionMolecule.removeBond(MolBond)for bond removal andSelectionMolecule.add(MolBond)for adding a new bond to the molecule.replaced bySgroup.checkConsistency()as of Marvin 6.2, useMolecule.setGUIContracted(boolean)for such functionalityas of Marvin 6.2, useMolecule.setGUIContracted(boolean)for such functionalityas of Marvin 6.2, useSgroup.setXState(int)insteadas of Marvin 6.2. useSuperatomSgroup.expand(int)instead on the S-groups desired to be expandedas of Marvin 6.2, intended for internal use, similar functionality can be reached bySuperatomSgroup.getSgroupGraph()as of Marvin 6.2, useSuperatomSgroup.calculateAttachmentPoints()instead
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Deprecated ConstructorsConstructorDescriptionNot used.Checker has no parameters.since 5.3.3 new descriptor parameter added.use
Molecule()andMoleculeGraph.add(MolAtom)useMolecule()andMolecule.add(MolBond)As of Marvin 5.12, replaced bySgroupFactory.createSgroup(Molecule, SgroupType).As of Marvin 5.12, replaced bySgroupFactory.createSgroup(Molecule, SgroupType)andSgroup.setXState(int).
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Deprecated Enum ConstantsEnum ConstantDescription
StructureCheckerErrorType.INVALID_COORDINATION_SYSTEMis used insteadStructureCheckerErrorType.MULTIPLE_COMPONENTis used insteadStructureCheckerErrorType.PSEUDOis used insteadStructureCheckerErrorType.SOLVENT_AMBIGUOUSis used insteadThis error type is not used, will be removed