Package org.openscience.cdk.templates
Class MoleculeFactory
- java.lang.Object
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- org.openscience.cdk.templates.MoleculeFactory
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@Deprecated public class MoleculeFactory extends Object
Deprecated.Old CDK class primarily for testing, for CDK Tests please use TestMoleculeFactory in cdk-data (testjar).This class contains methods for generating simple organic molecules.- Source code:
- main
- Keywords:
- templates
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Constructor Summary
Constructors Constructor Description MoleculeFactory()
Deprecated.
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Method Summary
All Methods Static Methods Concrete Methods Deprecated Methods Modifier and Type Method Description static IAtomContainer
loadMolecule(String inFile)
Deprecated.static IAtomContainer
make123Triazole()
Deprecated.Returns 1,2,3-triazole without explicit hydrogens.static IAtomContainer
make124Triazole()
Deprecated.Returns 1,2,4-triazole without explicit hydrogens.static IAtomContainer
make4x3CondensedRings()
Deprecated.static IAtomContainer
makeAdenine()
Deprecated.static IAtomContainer
makeAlkane(int chainLength)
Deprecated.Generate an Alkane (chain of carbons with no hydrogens) of a given length.static IAtomContainer
makeAlphaPinene()
Deprecated.static IAtomContainer
makeAzulene()
Deprecated.Returns azulene without explicit hydrogens.static IAtomContainer
makeBenzene()
Deprecated.static IAtomContainer
makeBicycloRings()
Deprecated.static IAtomContainer
makeBiphenyl()
Deprecated.Returns biphenyl without explicit hydrogens.static IAtomContainer
makeBranchedAliphatic()
Deprecated.static IAtomContainer
makeCyclobutadiene()
Deprecated.Returns cyclobutadiene without explicit hydrogens.static IAtomContainer
makeCyclobutane()
Deprecated.Returns cyclobutane without explicit hydrogens.static IAtomContainer
makeCyclohexane()
Deprecated.Returns cyclohexane without explicit hydrogens.static IAtomContainer
makeCyclohexene()
Deprecated.Returns cyclohexene without explicit hydrogens.static IAtomContainer
makeCyclopentane()
Deprecated.Returns cyclopentane without explicit hydrogens.static IAtomContainer
makeDiamantane()
Deprecated.static IAtomContainer
makeEthylCyclohexane()
Deprecated.static IAtomContainer
makeEthylPropylPhenantren()
Deprecated.static IAtomContainer
makeFusedRings()
Deprecated.static IAtomContainer
makeImidazole()
Deprecated.Returns imidazole without explicit hydrogens.static IAtomContainer
makeIndole()
Deprecated.Returns indole without explicit hydrogens.static IAtomContainer
makeIsothiazole()
Deprecated.Returns isothiazole without explicit hydrogens.static IAtomContainer
makeIsoxazole()
Deprecated.Returns Isoxazole without explicit hydrogens.static IAtomContainer
makeMethylDecaline()
Deprecated.static IAtomContainer
makeOxadiazole()
Deprecated.Returns oxadiazole without explicit hydrogens.static IAtomContainer
makeOxazole()
Deprecated.Returns Oxazole without explicit hydrogens.static IAtomContainer
makePhenylAmine()
Deprecated.static IAtomContainer
makePhenylEthylBenzene()
Deprecated.static IAtomContainer
makePiperidine()
Deprecated.static IAtomContainer
makePropylCycloPropane()
Deprecated.static IAtomContainer
makePyrazole()
Deprecated.Returns pyrazole without explicit hydrogens.static IAtomContainer
makePyridazine()
Deprecated.Returns pyridazine without explicit hydrogens.static IAtomContainer
makePyridine()
Deprecated.Returns pyridine without explicit hydrogens.static IAtomContainer
makePyridineOxide()
Deprecated.Returns pyridine oxide without explicit hydrogens.static IAtomContainer
makePyrimidine()
Deprecated.Returns pyrimidine without explicit hydrogens.static IAtomContainer
makePyrrole()
Deprecated.Returns pyrrole without explicit hydrogens.static IAtomContainer
makePyrroleAnion()
Deprecated.Returns pyrrole anion without explicit hydrogens.static IAtomContainer
makeQuinone()
Deprecated.static IAtomContainer
makeSingleRing()
Deprecated.static IAtomContainer
makeSpiroRings()
Deprecated.static IAtomContainer
makeSteran()
Deprecated.static IAtomContainer
makeTetrahydropyran()
Deprecated.static IAtomContainer
makeTetrazole()
Deprecated.Returns tetrazole without explicit hydrogens.static IAtomContainer
makeThiadiazole()
Deprecated.Returns thiadiazole without explicit hydrogens.static IAtomContainer
makeThiazole()
Deprecated.Returns thiazole without explicit hydrogens.static IAtomContainer
makeTriazine()
Deprecated.Returns triazine without explicit hydrogens.
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Method Detail
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makeAlphaPinene
public static IAtomContainer makeAlphaPinene()
Deprecated.
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makeAlkane
public static IAtomContainer makeAlkane(int chainLength)
Deprecated.Generate an Alkane (chain of carbons with no hydrogens) of a given length.This method was written by Stephen Tomkinson.
- Parameters:
chainLength
- The number of carbon atoms to have in the chain.- Returns:
- A molecule containing a bonded chain of carbons.
- Created on:
- 2003-08-15
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makeEthylCyclohexane
public static IAtomContainer makeEthylCyclohexane()
Deprecated.
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makeCyclohexene
public static IAtomContainer makeCyclohexene()
Deprecated.Returns cyclohexene without explicit hydrogens.- InChI(s):
- InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
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makeCyclohexane
public static IAtomContainer makeCyclohexane()
Deprecated.Returns cyclohexane without explicit hydrogens.- InChI(s):
- InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2
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makeCyclopentane
public static IAtomContainer makeCyclopentane()
Deprecated.Returns cyclopentane without explicit hydrogens.- InChI(s):
- InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2
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makeCyclobutane
public static IAtomContainer makeCyclobutane()
Deprecated.Returns cyclobutane without explicit hydrogens.- InChI(s):
- InChI=1/C4H8/c1-2-4-3-1/h1-4H2
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makeCyclobutadiene
public static IAtomContainer makeCyclobutadiene()
Deprecated.Returns cyclobutadiene without explicit hydrogens.- InChI(s):
- InChI=1/C4H4/c1-2-4-3-1/h1-4H
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makePropylCycloPropane
public static IAtomContainer makePropylCycloPropane()
Deprecated.
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makeBiphenyl
public static IAtomContainer makeBiphenyl()
Deprecated.Returns biphenyl without explicit hydrogens.- InChI(s):
- InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
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makePhenylEthylBenzene
public static IAtomContainer makePhenylEthylBenzene()
Deprecated.
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makePhenylAmine
public static IAtomContainer makePhenylAmine()
Deprecated.
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make4x3CondensedRings
public static IAtomContainer make4x3CondensedRings()
Deprecated.
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makeSpiroRings
public static IAtomContainer makeSpiroRings()
Deprecated.
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makeBicycloRings
public static IAtomContainer makeBicycloRings()
Deprecated.
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makeFusedRings
public static IAtomContainer makeFusedRings()
Deprecated.
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makeMethylDecaline
public static IAtomContainer makeMethylDecaline()
Deprecated.
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makeEthylPropylPhenantren
public static IAtomContainer makeEthylPropylPhenantren()
Deprecated.
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makeSteran
public static IAtomContainer makeSteran()
Deprecated.
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makeAzulene
public static IAtomContainer makeAzulene()
Deprecated.Returns azulene without explicit hydrogens.- InChI(s):
- InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
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makeIndole
public static IAtomContainer makeIndole()
Deprecated.Returns indole without explicit hydrogens.- InChI(s):
- InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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makePyrrole
public static IAtomContainer makePyrrole()
Deprecated.Returns pyrrole without explicit hydrogens.- InChI(s):
- InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H
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makePyrroleAnion
public static IAtomContainer makePyrroleAnion()
Deprecated.Returns pyrrole anion without explicit hydrogens.- InChI(s):
- InChI=1/C4H4N/c1-2-4-5-3-1/h1-4H/q-1
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makeImidazole
public static IAtomContainer makeImidazole()
Deprecated.Returns imidazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H
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makePyrazole
public static IAtomContainer makePyrazole()
Deprecated.Returns pyrazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/f/h4H
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make124Triazole
public static IAtomContainer make124Triazole()
Deprecated.Returns 1,2,4-triazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/f/h4H
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make123Triazole
public static IAtomContainer make123Triazole()
Deprecated.Returns 1,2,3-triazole without explicit hydrogens.- InChI(s):
- InChI=1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h5H
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makeTetrazole
public static IAtomContainer makeTetrazole()
Deprecated.Returns tetrazole without explicit hydrogens.- InChI(s):
- InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h4H
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makeOxazole
public static IAtomContainer makeOxazole()
Deprecated.Returns Oxazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NO/c1-2-5-3-4-1/h1-3H
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makeIsoxazole
public static IAtomContainer makeIsoxazole()
Deprecated.Returns Isoxazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NO/c1-2-4-5-3-1/h1-3H
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makeIsothiazole
public static IAtomContainer makeIsothiazole()
Deprecated.Returns isothiazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3H
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makeThiadiazole
public static IAtomContainer makeThiadiazole()
Deprecated.Returns thiadiazole without explicit hydrogens.- InChI(s):
- InChI=1/C2H2N2S/c1-3-4-2-5-1/h1-2H
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makeOxadiazole
public static IAtomContainer makeOxadiazole()
Deprecated.Returns oxadiazole without explicit hydrogens.- InChI(s):
- InChI=1/C2H2N2O/c1-3-4-2-5-1/h1-2H
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makePyridine
public static IAtomContainer makePyridine()
Deprecated.Returns pyridine without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NO/c1-2-4-5-3-1/h1-3H
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makePyridineOxide
public static IAtomContainer makePyridineOxide()
Deprecated.Returns pyridine oxide without explicit hydrogens.- InChI(s):
- InChI=1/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
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makePyrimidine
public static IAtomContainer makePyrimidine()
Deprecated.Returns pyrimidine without explicit hydrogens.- InChI(s):
- InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H
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makePyridazine
public static IAtomContainer makePyridazine()
Deprecated.Returns pyridazine without explicit hydrogens.- InChI(s):
- InChI=1/C4H4N2/c1-2-4-6-5-3-1/h1-4H
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makeTriazine
public static IAtomContainer makeTriazine()
Deprecated.Returns triazine without explicit hydrogens.- InChI(s):
- InChI=1/C4H4N2/c1-2-4-6-5-3-1/h1-4H
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makeThiazole
public static IAtomContainer makeThiazole()
Deprecated.Returns thiazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3H
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makeSingleRing
public static IAtomContainer makeSingleRing()
Deprecated.
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makeDiamantane
public static IAtomContainer makeDiamantane()
Deprecated.
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makeBranchedAliphatic
public static IAtomContainer makeBranchedAliphatic()
Deprecated.
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makeBenzene
public static IAtomContainer makeBenzene()
Deprecated.
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makeQuinone
public static IAtomContainer makeQuinone()
Deprecated.
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makePiperidine
public static IAtomContainer makePiperidine()
Deprecated.
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makeTetrahydropyran
public static IAtomContainer makeTetrahydropyran()
Deprecated.
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loadMolecule
public static IAtomContainer loadMolecule(String inFile)
Deprecated.
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makeAdenine
public static IAtomContainer makeAdenine()
Deprecated.- InChI(s):
- InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h7H,6H2
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