Package org.openscience.cdk.templates
Class MoleculeFactory
java.lang.Object
org.openscience.cdk.templates.MoleculeFactory
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 -
Method Summary
Modifier and TypeMethodDescriptionstatic IAtomContainer
loadMolecule
(String inFile) Deprecated.static IAtomContainer
Deprecated.Returns 1,2,3-triazole without explicit hydrogens.static IAtomContainer
Deprecated.Returns 1,2,4-triazole without explicit hydrogens.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
makeAlkane
(int chainLength) Deprecated.Generate an Alkane (chain of carbons with no hydrogens) of a given length.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.Returns azulene without explicit hydrogens.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.Returns biphenyl without explicit hydrogens.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.Returns cyclobutadiene without explicit hydrogens.static IAtomContainer
Deprecated.Returns cyclobutane without explicit hydrogens.static IAtomContainer
Deprecated.Returns cyclohexane without explicit hydrogens.static IAtomContainer
Deprecated.Returns cyclohexene without explicit hydrogens.static IAtomContainer
Deprecated.Returns cyclopentane without explicit hydrogens.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.Returns imidazole without explicit hydrogens.static IAtomContainer
Deprecated.Returns indole without explicit hydrogens.static IAtomContainer
Deprecated.Returns isothiazole without explicit hydrogens.static IAtomContainer
Deprecated.Returns Isoxazole without explicit hydrogens.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.Returns oxadiazole without explicit hydrogens.static IAtomContainer
Deprecated.Returns Oxazole without explicit hydrogens.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.Returns pyrazole without explicit hydrogens.static IAtomContainer
Deprecated.Returns pyridazine without explicit hydrogens.static IAtomContainer
Deprecated.Returns pyridine without explicit hydrogens.static IAtomContainer
Deprecated.Returns pyridine oxide without explicit hydrogens.static IAtomContainer
Deprecated.Returns pyrimidine without explicit hydrogens.static IAtomContainer
Deprecated.Returns pyrrole without explicit hydrogens.static IAtomContainer
Deprecated.Returns pyrrole anion without explicit hydrogens.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.static IAtomContainer
Deprecated.Returns tetrazole without explicit hydrogens.static IAtomContainer
Deprecated.Returns thiadiazole without explicit hydrogens.static IAtomContainer
Deprecated.Returns thiazole without explicit hydrogens.static IAtomContainer
Deprecated.Returns triazine without explicit hydrogens.
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Constructor Details
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MoleculeFactory
public MoleculeFactory()Deprecated.
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Method Details
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makeAlphaPinene
Deprecated. -
makeAlkane
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
Deprecated. -
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
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
Deprecated.Returns cyclopentane without explicit hydrogens.- InChI(s):
- InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2
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makeCyclobutane
Deprecated.Returns cyclobutane without explicit hydrogens.- InChI(s):
- InChI=1/C4H8/c1-2-4-3-1/h1-4H2
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makeCyclobutadiene
Deprecated.Returns cyclobutadiene without explicit hydrogens.- InChI(s):
- InChI=1/C4H4/c1-2-4-3-1/h1-4H
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makePropylCycloPropane
Deprecated. -
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
Deprecated. -
makePhenylAmine
Deprecated. -
make4x3CondensedRings
Deprecated. -
makeSpiroRings
Deprecated. -
makeBicycloRings
Deprecated. -
makeFusedRings
Deprecated. -
makeMethylDecaline
Deprecated. -
makeEthylPropylPhenantren
Deprecated. -
makeSteran
Deprecated. -
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
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
Deprecated.Returns pyrrole without explicit hydrogens.- InChI(s):
- InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H
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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
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
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
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
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
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
Deprecated.Returns Oxazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NO/c1-2-5-3-4-1/h1-3H
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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
Deprecated.Returns isothiazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3H
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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
Deprecated.Returns oxadiazole without explicit hydrogens.- InChI(s):
- InChI=1/C2H2N2O/c1-3-4-2-5-1/h1-2H
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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
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
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
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
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
Deprecated.Returns thiazole without explicit hydrogens.- InChI(s):
- InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3H
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makeSingleRing
Deprecated. -
makeDiamantane
Deprecated. -
makeBranchedAliphatic
Deprecated. -
makeBenzene
Deprecated. -
makeQuinone
Deprecated. -
makePiperidine
Deprecated. -
makeTetrahydropyran
Deprecated. -
loadMolecule
Deprecated. -
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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