Interface and Description |
---|
org.openscience.cdk.smsd.algorithm.matchers.AtomMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.matchers.BondMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.labelling.ICanonicalMoleculeLabeller
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.labelling.ICanonicalReactionLabeller
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.interfaces.IEdge
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.interfaces.IFinalMapping
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.interfaces.IMapper
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.interfaces.IMCSBase
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.interfaces.INode
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.interfaces.IQuery
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.interfaces.IQueryCompiler
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.interfaces.IState
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smiles.smarts.parser.Node |
org.openscience.cdk.smsd.ring.RingFinder
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.matchers.VFAtomMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.matchers.VFBondMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
Class and Description |
---|
org.openscience.cdk.smsd.interfaces.AbstractMCS
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.interfaces.AbstractMCSAlgorithm
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.labelling.AbstractReactionLabeller
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.interfaces.AbstractSubGraph
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.AliphaticAtom |
org.openscience.cdk.isomorphism.matchers.smarts.AliphaticSymbolAtom |
org.openscience.cdk.isomorphism.matchers.smarts.AnyAtom |
org.openscience.cdk.isomorphism.matchers.smarts.AnyOrderQueryBond |
org.openscience.cdk.isomorphism.matchers.smarts.AromaticAtom |
org.openscience.cdk.aromaticity.AromaticityCalculator
use
Aromaticity |
org.openscience.cdk.isomorphism.matchers.smarts.AromaticOrSingleQueryBond |
org.openscience.cdk.isomorphism.matchers.smarts.AromaticQueryBond |
org.openscience.cdk.isomorphism.matchers.smarts.AromaticSymbolAtom |
org.openscience.cdk.smsd.labelling.AtomContainerAtomPermutor
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.labelling.AtomContainerPrinter
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.AtomicNumberAtom |
org.openscience.cdk.graph.BFSShortestPath
Use
ShortestPaths |
org.openscience.cdk.graph.BiconnectivityInspector |
org.openscience.cdk.smsd.helper.BinaryTree
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.mcsplus.BKKCKCF
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.tools.BondEnergies
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.helper.BondEnergy
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.graph.invariant.CanonicalLabeler
this labeller uses slow data structures and has been replaced -
Canon |
org.openscience.cdk.smsd.labelling.CanonicalLabellingAdaptor
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.renderer.color.CDKAtomColors
JmolColors provides more comprehensive color pallet for 3D |
org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector
use
Aromaticity with the ElectronDonation.cdk() model |
org.openscience.cdk.smsd.algorithm.rgraph.CDKMCS
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.rgraph.CDKMCSHandler
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.rgraph.CDKRGraph
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.rgraph.CDKRMap
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.rgraph.CDKRMapHandler
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.rgraph.CDKRNode
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.rgraph.CDKSubGraphHandler
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.tools.CDKUtilities
better accomplished with SMARTS patterns or simple REGEX
|
org.openscience.cdk.smsd.filters.ChemicalFilters
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.ChiralityAtom |
org.openscience.cdk.renderer.color.CPKAtomColors
JmolColors provides more comprehensive CPK color pallet |
org.openscience.cdk.isomorphism.matchers.CTFileQueryBond
Use
Expr.Type.SINGLE_OR_AROMATIC etc. |
org.openscience.cdk.ringsearch.cyclebasis.CycleBasis
internal implemenation detail from SSSRFinder, do not use
|
org.openscience.cdk.tools.DeAromatizationTool
the newer
Kekulization provides a faster, more generic and
comprehensive algorithm. |
org.openscience.cdk.smiles.DeduceBondSystemTool
Use the newer
Kekulization |
org.openscience.cdk.smsd.algorithm.matchers.DefaultBondMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.matchers.DefaultMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.matchers.DefaultMCSPlusAtomMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.matchers.DefaultRGraphAtomMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.matchers.DefaultVFAtomMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.matchers.DefaultVFBondMatcher
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.aromaticity.DoubleBondAcceptingAromaticityDetector
use
Aromaticity with the ElectronDonation.cdkAllowingExocyclic() model |
org.openscience.cdk.smsd.algorithm.vflib.builder.EdgeBuilder
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.mcsplus.ExactMapping
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.ExplicitConnectionAtom |
org.openscience.cdk.smsd.tools.ExtAtomContainerManipulator
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.ringsearch.FiguerasSSSRFinder
Use SSSRFinder instead (exact algorithm).
|
org.openscience.cdk.smsd.helper.FinalMappings
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smiles.FixBondOrdersTool
use
Kekulization |
org.openscience.cdk.isomorphism.matchers.smarts.FormalChargeAtom |
org.openscience.cdk.smsd.algorithm.mcsplus.GenerateCompatibilityGraph
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.geometry.GeometryTools
use
GeometryUtil moved for dependency reorganisation |
org.openscience.cdk.smsd.ring.HanserRingFinder
Use CDK AllRingsFinder. A more recent version of SMSD is available at
http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.HybridizationNumberAtom |
org.openscience.cdk.isomorphism.matchers.smarts.HydrogenAtom |
org.openscience.cdk.isomorphism.matchers.smarts.ImplicitHCountAtom |
org.openscience.cdk.io.inchi.INChIContentProcessorTool |
org.openscience.cdk.io.inchi.INChIHandler |
org.openscience.cdk.isomorphism.matchers.InverseSymbolSetQueryAtom
@deprecated Use
new Expr(Element, 6).and(new Expr(Element, 8)).negate() etc |
org.openscience.cdk.tools.IonizationPotentialTool
Results depend on the order of atoms in bonds, resolving this would require
retraining the models which are not available.
|
org.openscience.cdk.qsar.descriptors.atomic.IPAtomicLearningDescriptor |
org.openscience.cdk.qsar.descriptors.bond.IPBondLearningDescriptor |
org.openscience.cdk.qsar.descriptors.molecular.IPMolecularLearningDescriptor |
org.openscience.cdk.smsd.Isomorphism
A more recent version of SMSD is available at
http://github.com/asad/smsd
|
org.openscience.cdk.smsd.helper.LabelContainer
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.LogicalOperatorAtom |
org.openscience.cdk.isomorphism.matchers.smarts.LogicalOperatorBond |
org.openscience.cdk.isomorphism.matchers.smarts.MassAtom |
org.openscience.cdk.formula.MassToFormulaTool
Please use MolecularFormulaGenerator
|
org.openscience.cdk.smsd.algorithm.vflib.map.Match
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.mcgregor.McGregor
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.mcgregor.McGregorChecks
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.mcgregor.McgregorHelper
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.mcsplus.MCSPlus
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.mcsplus.MCSPlusHandler
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.io.MDLReader
This reader is only for molfiles without a version tag, typically the most
common molfile now encountered is V2000 and the
MDLV2000Reader should be used
instead. The V2000 reader can actually read files missing the version tag when
in relaxed mode. |
org.openscience.cdk.io.MDLRXNReader
Use V2000 or V3000
|
org.openscience.cdk.graph.MinimalPathIterator
use
ShortestPaths |
org.openscience.cdk.atomtype.MM2AtomTypeMatcher
Incomplete and error prone - use at your own risk.
|
org.openscience.cdk.atomtype.MMFF94AtomTypeMatcher
use the newer Mmff.assignAtomTypes()
|
org.openscience.cdk.templates.MoleculeFactory
Old CDK class primarily for testing, for CDK Tests please use TestMoleculeFactory in cdk-data (testjar).
|
org.openscience.cdk.graph.MoleculeGraphs |
org.openscience.cdk.smsd.tools.MoleculeSanityCheck
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.labelling.MoleculeSignatureLabellingAdaptor
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.tools.MolHandler
A more recent version of SMSD is available at
http://github.com/asad/smsd
|
org.openscience.cdk.smsd.algorithm.vflib.builder.NodeBuilder
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.iupac.parser.NomParser
The OPSIN (http://opsin.ch.cam.ac.uk/) tool
offers a more comprehensive alternative to this parsers functionality.
|
org.openscience.cdk.isomorphism.matchers.smarts.NonCHHeavyAtom |
org.openscience.cdk.normalize.Normalizer
The functionality provided by with class is better suited to SMIRKS
|
org.openscience.cdk.isomorphism.matchers.OrderQueryBond |
org.openscience.cdk.isomorphism.matchers.smarts.OrderQueryBond |
org.openscience.cdk.isomorphism.matchers.OrderQueryBondOrderOnly
Use
new QueryBond(beg, end, ORDER, bord) |
org.openscience.cdk.layout.OverlapResolver
does not resolve overlaps correctly
|
org.openscience.cdk.smsd.ring.PathEdge
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK and a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.ring.PathGraph
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK and a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.PeriodicGroupNumberAtom |
org.openscience.cdk.smsd.labelling.Permutor
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.filters.PostFilter
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.math.Primes |
org.openscience.cdk.smsd.algorithm.vflib.query.QueryCompiler
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.mcgregor.QueryProcessor
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.ringsearch.Queue
internal implemenation detail from SSSRFinder, do not use
|
org.openscience.cdk.isomorphism.matchers.smarts.ReactionRoleQueryAtom |
org.openscience.cdk.isomorphism.matchers.smarts.RecursiveSmartsAtom |
org.openscience.cdk.isomorphism.matchers.smarts.RingBond |
org.openscience.cdk.smsd.ring.RingFilter
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK and a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.RingIdentifierAtom |
org.openscience.cdk.isomorphism.matchers.smarts.RingMembershipAtom |
org.openscience.cdk.smsd.labelling.SignatureReactionCanoniser
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.ringsearch.cyclebasis.SimpleCycle
internal implemenation detail from SSSRFinder, do not use
|
org.openscience.cdk.ringsearch.cyclebasis.SimpleCycleBasis
internal implemenation detail from SSSRFinder, do not use
|
org.openscience.cdk.smsd.algorithm.single.SingleMapping
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.single.SingleMappingHandler
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.SmallestRingAtom |
org.openscience.cdk.smiles.smarts.parser.Smarts2MQLVisitor |
org.openscience.cdk.isomorphism.matchers.smarts.SMARTSAtom |
org.openscience.cdk.isomorphism.matchers.smarts.SMARTSBond |
org.openscience.cdk.smiles.smarts.parser.SmartsDumpVisitor |
org.openscience.cdk.isomorphism.matchers.smarts.SmartsMatchers |
org.openscience.cdk.smiles.smarts.SmartsPattern |
org.openscience.cdk.smiles.smarts.SMARTSQueryTool
use
SmartsPattern |
org.openscience.cdk.smiles.smarts.parser.SmartsQueryVisitor |
org.openscience.cdk.isomorphism.SmartsStereoMatch |
org.openscience.cdk.smsd.labelling.SmilesReactionCanoniser
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.normalize.SMSDNormalizer
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.ringsearch.SSSRFinder
Use the
Cycles API
Cycles.sssr(IAtomContainer) |
org.openscience.cdk.isomorphism.matchers.smarts.StereoBond |
org.openscience.cdk.tools.SwissArmyKnife |
org.openscience.cdk.isomorphism.matchers.SymbolAndChargeQueryAtom |
org.openscience.cdk.isomorphism.matchers.SymbolQueryAtom |
org.openscience.cdk.isomorphism.matchers.SymbolSetQueryAtom
Use
new Expr(Element, 6).and(new Expr(Element, 8)) etc |
org.openscience.cdk.smsd.algorithm.mcgregor.TargetProcessor
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.builder.TargetProperties
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.tools.TimeManager
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.global.TimeOut
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.isomorphism.matchers.smarts.TotalConnectionAtom |
org.openscience.cdk.isomorphism.matchers.smarts.TotalHCountAtom |
org.openscience.cdk.isomorphism.matchers.smarts.TotalRingConnectionAtom |
org.openscience.cdk.isomorphism.matchers.smarts.TotalValencyAtom |
org.openscience.cdk.smsd.algorithm.vflib.VFlibMCSHandler
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.VFlibSubStructureHandler
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.VFlibTurboHandler
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.map.VFMapper
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.map.VFMCSMapper
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.builder.VFQueryBuilder
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
org.openscience.cdk.smsd.algorithm.vflib.map.VFState
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
Enum and Description |
---|
org.openscience.cdk.smsd.interfaces.Algorithm
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
|
Field and Description |
---|
org.openscience.cdk.smiles.SmiFlavor.AtomicMassStrict
no longer needed, default CDK behaviour is now to pass
through mass numbers if non-null
|
org.openscience.cdk.CDKConstants.BONDORDER_DOUBLE
Use
IBond.Order DOUBLE directly. |
org.openscience.cdk.CDKConstants.BONDORDER_QUADRUPLE
Use
IBond.Order QUADRUPLE directly. |
org.openscience.cdk.CDKConstants.BONDORDER_SINGLE
Use
IBond.Order SINGLE directly. |
org.openscience.cdk.CDKConstants.BONDORDER_TRIPLE
Use
IBond.Order TRIPLE directly. |
org.openscience.cdk.config.Elements.PLUTOMNIUM |
Constructor and Description |
---|
org.openscience.cdk.ringsearch.AllRingsFinder(boolean)
turn logging off by setting the level in the logger
implementation
|
org.openscience.cdk.smiles.SmilesGenerator()
use
SmilesGenerator(int) configuring with SmiFlavor . |
Enum Constant and Description |
---|
org.openscience.cdk.config.Elements.Ununoctium |
org.openscience.cdk.config.Elements.Ununpentium |
org.openscience.cdk.config.Elements.Ununseptium |
org.openscience.cdk.config.Elements.Ununtrium |
Copyright © 2021. All rights reserved.