Package org.openscience.cdk.templates
Class TestMoleculeFactory
java.lang.Object
org.openscience.cdk.templates.TestMoleculeFactory
This class contains methods for generating simple organic molecules and is
copy of
MoleculeFactory
for use in tests.- Belongs to CDK module:
- test-data
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic IAtomContainer
Returns 1,2,3-triazole without explicit hydrogens.static IAtomContainer
Returns 1,2,4-triazole without explicit hydrogens.static IAtomContainer
static IAtomContainer
static IAtomContainer
makeAlkane
(int chainLength) Generate an Alkane (chain of carbons with no hydrogens) of a given length.static IAtomContainer
static IAtomContainer
static IAtomContainer
Returns azulene without explicit hydrogens.static IAtomContainer
static IAtomContainer
static IAtomContainer
Returns biphenyl without explicit hydrogens.static IAtomContainer
static IAtomContainer
Returns cyclobutadiene without explicit hydrogens.static IAtomContainer
Returns cyclobutane without explicit hydrogens.static IAtomContainer
Returns cyclohexane without explicit hydrogens.static IAtomContainer
Returns cyclohexene without explicit hydrogens.static IAtomContainer
Returns cyclopentane without explicit hydrogens.static IAtomContainer
octacyclo[17.2.2.2¹,⁴.2⁴,⁷.2⁷,¹⁰.2¹⁰,¹³.2¹³,¹⁶.2¹⁶,¹⁹]pentatriacontanestatic IAtomContainer
static IAtomContainer
static IAtomContainer
static IAtomContainer
static IAtomContainer
octacyclo[24.2.2.2²,⁵.2⁶,⁹.2¹⁰,¹³.2¹⁴,¹⁷.2¹⁸,²¹.2²²,²⁵]dotetracontanestatic IAtomContainer
Returns imidazole without explicit hydrogens.static IAtomContainer
Returns indole without explicit hydrogens.static IAtomContainer
Returns isothiazole without explicit hydrogens.static IAtomContainer
Returns Isoxazole without explicit hydrogens.static IAtomContainer
static IAtomContainer
InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8Hstatic IAtomContainer
Returns oxadiazole without explicit hydrogens.static IAtomContainer
Returns Oxazole without explicit hydrogens.static IAtomContainer
static IAtomContainer
static IAtomContainer
static IAtomContainer
static IAtomContainer
Returns pyrazole without explicit hydrogens.static IAtomContainer
Returns pyridazine without explicit hydrogens.static IAtomContainer
Returns pyridine without explicit hydrogens.static IAtomContainer
Returns pyridine oxide without explicit hydrogens.static IAtomContainer
Returns pyrimidine without explicit hydrogens.static IAtomContainer
Returns pyrrole without explicit hydrogens.static IAtomContainer
Returns pyrrole anion without explicit hydrogens.static IAtomContainer
static IAtomContainer
static IAtomContainer
static IAtomContainer
static IAtomContainer
static IAtomContainer
Returns tetrazole without explicit hydrogens.static IAtomContainer
Returns thiadiazole without explicit hydrogens.static IAtomContainer
Returns thiazole without explicit hydrogens.static IAtomContainer
Returns triazine without explicit hydrogens.
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Constructor Details
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TestMoleculeFactory
public TestMoleculeFactory()
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Method Details
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makeAlphaPinene
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makeAlkane
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
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makeCyclohexene
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
Returns cyclohexane without explicit hydrogens.- InChI(s):
- InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2
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makeCyclopentane
Returns cyclopentane without explicit hydrogens.- InChI(s):
- InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2
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makeCyclobutane
Returns cyclobutane without explicit hydrogens.- InChI(s):
- InChI=1/C4H8/c1-2-4-3-1/h1-4H2
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makeCyclobutadiene
Returns cyclobutadiene without explicit hydrogens.- InChI(s):
- InChI=1/C4H4/c1-2-4-3-1/h1-4H
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makePropylCycloPropane
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makeBiphenyl
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
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makePhenylAmine
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make4x3CondensedRings
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makeSpiroRings
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makeBicycloRings
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makeFusedRings
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makeMethylDecaline
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makeEthylPropylPhenantren
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makeSteran
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makeAzulene
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
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
Returns pyrrole without explicit hydrogens.- InChI(s):
- InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H
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makePyrroleAnion
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
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
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
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
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
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
Returns Oxazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NO/c1-2-5-3-4-1/h1-3H
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makeIsoxazole
Returns Isoxazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NO/c1-2-4-5-3-1/h1-3H
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makeIsothiazole
Returns isothiazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3H
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makeThiadiazole
Returns thiadiazole without explicit hydrogens.- InChI(s):
- InChI=1/C2H2N2S/c1-3-4-2-5-1/h1-2H
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makeOxadiazole
Returns oxadiazole without explicit hydrogens.- InChI(s):
- InChI=1/C2H2N2O/c1-3-4-2-5-1/h1-2H
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makePyridine
Returns pyridine without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NO/c1-2-4-5-3-1/h1-3H
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makePyridineOxide
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
Returns pyrimidine without explicit hydrogens.- InChI(s):
- InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H
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makePyridazine
Returns pyridazine without explicit hydrogens.- InChI(s):
- InChI=1/C4H4N2/c1-2-4-6-5-3-1/h1-4H
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makeTriazine
Returns triazine without explicit hydrogens.- InChI(s):
- InChI=1/C4H4N2/c1-2-4-6-5-3-1/h1-4H
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makeThiazole
Returns thiazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3H
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makeSingleRing
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makeDiamantane
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makeBranchedAliphatic
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makeBenzene
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makeQuinone
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makePiperidine
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makeTetrahydropyran
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makeAdenine
- 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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makeNaphthalene
InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H -
makeAnthracene
- InChI(s):
- InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
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makeCyclophaneLike
octacyclo[17.2.2.2¹,⁴.2⁴,⁷.2⁷,¹⁰.2¹⁰,¹³.2¹³,¹⁶.2¹⁶,¹⁹]pentatriacontane- InChI(s):
- InChI=1/C35H56/c1-2-30-6-3-29(1)4-7-31(8-5-29)13-15-33(16-14-31)21-23-35(24-22-33)27-25-34(26-28-35)19-17-32(11-9-30,12-10-30)18-20-34/h1-28H2
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makeGappedCyclophaneLike
octacyclo[24.2.2.2²,⁵.2⁶,⁹.2¹⁰,¹³.2¹⁴,¹⁷.2¹⁸,²¹.2²²,²⁵]dotetracontane- InChI(s):
- InChI=1/C42H70/c1-2-30-4-3-29(1)31-5-7-33(8-6-31)35-13-15-37(16-14-35)39-21-23-41(24-22-39)42-27-25-40(26-28-42)38-19-17-36(18-20-38)34-11-9-32(30)10-12-34/h29-42H,1-28H2
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