mySQL StructureTypes
The structure types binds the type of structure with the structure itself. The elements of the table are:
KeyName: A unique name for the element
ElementName: The name of the structure. This is used to find, for example, the correspondence in the CMLStructures:
StructureType: This is the keyword specifying what type of structure it represents
Usually, this table is built in conjunction with other thermodynamic information.
Often the program will have all the structures of one type. The table is searched for the StructureType, for example VibrationalStructure:
+----------------------------------------------------+-------------------------------+----------------------+| C.C-Bond.VibrationalStructure | C.C-Bond | VibrationalStructure || S.H-Bond.VibrationalStructure | S.H-Bond | VibrationalStructure || N.H-Bond.VibrationalStructure | N.H-Bond | VibrationalStructure || C.H-Bond.VibrationalStructure | C.H-Bond | VibrationalStructure || TertiaryCarbonRadical.VibrationalStructure | TertiaryCarbonRadical | VibrationalStructure || SecondaryCarbonRadical.VibrationalStructure | SecondaryCarbonRadical | VibrationalStructure || PrimaryCarbonRadical.VibrationalStructure | PrimaryCarbonRadical | VibrationalStructure || CO-DoubleBond.VibrationalStructure | CO-DoubleBond | VibrationalStructure || CC-DoubleBond.VibrationalStructure | CC-DoubleBond | VibrationalStructure || AlcoholOnCarbon.VibrationalStructure | AlcoholOnCarbon | VibrationalStructure || CI-Bond.VibrationalStructure | CI-Bond | VibrationalStructure || CCl-Bond.VibrationalStructure | CCl-Bond | VibrationalStructure || CF-Bond.VibrationalStructure | CF-Bond | VibrationalStructure || CC-Bond.VibrationalStructure | CC-Bond | VibrationalStructure || SH-Bond.VibrationalStructure | SH-Bond | VibrationalStructure || OH-Bond.VibrationalStructure | OH-Bond | VibrationalStructure || NH-Bond.VibrationalStructure | NH-Bond | VibrationalStructure || CH-Bond.VibrationalStructure | CH-Bond | VibrationalStructure || C.F-Bond.VibrationalStructure | C.F-Bond | VibrationalStructure || C.Cl-Bond.VibrationalStructure | C.Cl-Bond | VibrationalStructure || C.I-Bond.VibrationalStructure | C.I-Bond | VibrationalStructure || PrimaryResonantCarbonRadial.VibrationalStructure | PrimaryResonantCarbonRadial | VibrationalStructure || SecondaryResonantCarbonRadial.VibrationalStructure | SecondaryResonantCarbonRadial | VibrationalStructure || TertiaryResonantCarbonRadial.VibrationalStructure | TertiaryResonantCarbonRadial | VibrationalStructure || EtherGroup.VibrationalStructure | EtherGroup | VibrationalStructure || ResonantOxiRadical.VibrationalStructure | ResonantOxiRadical | VibrationalStructure || ResonantAldKetone.VibrationalStructure | ResonantAldKetone | VibrationalStructure || CarbonylRadicalOnSingleCarbon.VibrationalStructure | CarbonylRadicalOnSingleCarbon | VibrationalStructure || CarbonylRadicalOnDoubleCarbon.VibrationalStructure | CarbonylRadicalOnDoubleCarbon | VibrationalStructure || CarbonEtherRadical.VibrationalStructure | CarbonEtherRadical | VibrationalStructure || p-CarbonEtherRadicalResonant.VibrationalStructure | p-CarbonEtherRadicalResonant | VibrationalStructure || s-CarbonEtherRadicalResonant.VibrationalStructure | s-CarbonEtherRadicalResonant | VibrationalStructure |+----------------------------------------------------+-------------------------------+----------------------+To find the corresponding structure, the CMLStructure tables are accessed with the ElementName. For example, to find the vibrational structure of a carbon-carbon bond (C.C-Bond):
select CMLStructure from CMLStructures where ElementName='C.C-Bond';
<?xml version="1.0" encoding="ISO-8859-1"?>
<molecule id="C.C-Bond" xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a0" elementType="C" formalCharge="0" spinMultiplicity="2"/>
<atom id="a1" elementType="C" formalCharge="0"/>
</atomArray>
<bondArray>
<bond id="b1" atomRefs2="a1 a0" order="S"/>
</bondArray>
</molecule>
select * from StructureType;+----------------------------------------------------+---------------------------------------+----------------------+| KeyName | ElementName | StructureType |+----------------------------------------------------+---------------------------------------+----------------------+| Aldehyde.Molecule | Aldehyde | Molecule || Aldehyde.Substructure | Aldehyde | Substructure || CarbonAtom.BensonAtom | CarbonAtom | BensonAtom || AldehydeKetone.BensonAtom | AldehydeKetone | BensonAtom || SP3Oxygen.BensonAtom | SP3Oxygen | BensonAtom || DoubleBondedCarbon.BensonAtom | DoubleBondedCarbon | BensonAtom || SingleBondedCarbon.BensonAtom | SingleBondedCarbon | BensonAtom || TripleBondedCarbon.BensonAtom | TripleBondedCarbon | BensonAtom || AromaticCarbon.BensonAtom | AromaticCarbon | BensonAtom || SingleBondedNitrogen.BensonAtom | SingleBondedNitrogen | BensonAtom || DoubleBondedNitrogen.BensonAtom | DoubleBondedNitrogen | BensonAtom || TripleBondedNitrogen.BensonAtom | TripleBondedNitrogen | BensonAtom || CarbonCarbonTripleBond.SymmetryElement | CarbonCarbonTripleBond | SymmetryElement || SO4Group.BensonAtom | SO4Group | BensonAtom || SO3Group.BensonAtom | SO3Group | BensonAtom || SOGroup.BensonAtom | SOGroup | BensonAtom || Methane.Molecule | Methane | Molecule || Ethene.Molecule | Ethene | Molecule || C.C-Bond.VibrationalStructure | C.C-Bond | VibrationalStructure || S.H-Bond.VibrationalStructure | S.H-Bond | VibrationalStructure || N.H-Bond.VibrationalStructure | N.H-Bond | VibrationalStructure || C.H-Bond.VibrationalStructure | C.H-Bond | VibrationalStructure || TertiaryCarbonRadical.VibrationalStructure | TertiaryCarbonRadical | VibrationalStructure || Ethane.Molecule | Ethane | Molecule || Cyclobutane.Ring | Cyclobutane | Ring || GeneralMethylGroup.SymmetryGroup | GeneralMethylGroup | SymmetryGroup || GeneralMethylGroup.SymmetryElement | GeneralMethylGroup | SymmetryElement || Butane.Molecule | Butane | Molecule || GeneralCarbonSingleBond.SymmetryElement | GeneralCarbonSingleBond | SymmetryElement || CarbonAtom.SymmetryElement | CarbonAtom | SymmetryElement || TripleBondedCarbon.SymmetryElement | TripleBondedCarbon | SymmetryElement || CarbonCarbonDoubleBond.SymmetryElement | CarbonCarbonDoubleBond | SymmetryElement || DoubleBondCarbon.BensonAtom | DoubleBondCarbon | BensonAtom || AldehydeKetone.NancyLinearForm | AldehydeKetone | NancyLinearForm || 2-pentanone.NoHydrogens | 2-pentanone | NoHydrogens || 2-propanone.NoHydrogens | 2-propanone | NoHydrogens || Butadiene.NoHydrogens | Butadiene | NoHydrogens || CarbonDioxide.Molecule | CarbonDioxide | Molecule || CarbonDioxide.NancyLinearForm | CarbonDioxide | NancyLinearForm || NitrogenDioxideGroup.BensonAtom | NitrogenDioxideGroup | BensonAtom || NitrogenDioxideGroup.NancyLinearForm | NitrogenDioxideGroup | NancyLinearForm || CyanoGroup.BensonAtom | CyanoGroup | BensonAtom || CyanoGroup.NancyLinearForm | CyanoGroup | NancyLinearForm || GeneralMethylConnection.SymmetryElement | GeneralMethylConnection | SymmetryElement || AldehydeKetone.SymmetryElement | AldehydeKetone | SymmetryElement || GeneralCycloButane.SymmetryElement | GeneralCycloButane | SymmetryElement || GeneralCycloButene.SymmetryElement | GeneralCycloButene | SymmetryElement || GeneralCycloButadiene.SymmetryElement | GeneralCycloButadiene | SymmetryElement || GeneralCycloPropane.SymmetryElement | GeneralCycloPropane | SymmetryElement || GeneralCycloPropadiene.SymmetryElement | GeneralCycloPropadiene | SymmetryElement || thiepane (thiacycloheptane) ring.Cycles | thiepane (thiacycloheptane) ring | Cycles || cyclopentadecanone ring.Cycles | cyclopentadecanone ring | Cycles || thiane (thiacyclohexane) ring.Cycles | thiane (thiacyclohexane) ring | Cycles || thiolane ring.Cycles | thiolane ring | Cycles || piperazine ring.Cycles | piperazine ring | Cycles || piperidine ring.Cycles | piperidine ring | Cycles || AromaticTest.Test | AromaticTest | Test || pyrrolidine ring.Cycles | pyrrolidine ring | Cycles || cycloundecanone ring.Cycles | cycloundecanone ring | Cycles || cyclodecanone ring.Cycles | cyclodecanone ring | Cycles || cyclononanone ring.Cycles | cyclononanone ring | Cycles || cyclooctanone ring.Cycles | cyclooctanone ring | Cycles || cycloheptanone ring.Cycles | cycloheptanone ring | Cycles || cyclohexanone ring.Cycles | cyclohexanone ring | Cycles || glutaric anhydride ring.Cycles | glutaric anhydride ring | Cycles || cyclopentanone ring.Cycles | cyclopentanone ring | Cycles || dihydropyran ring.Cycles | dihydropyran ring | Cycles || 1,3,5-trioxane ring.Cycles | 1,3,5-trioxane ring | Cycles || 1,4-dioxane ring.Cycles | 1,4-dioxane ring | Cycles || 1,3-dioxane ring.Cycles | 1,3-dioxane ring | Cycles || tetrahydropyran ring.Cycles | tetrahydropyran ring | Cycles || tetrahydrofuran ring.Cycles | tetrahydrofuran ring | Cycles || cyclodecane ring.Cycles | cyclodecane ring | Cycles || trans-cyclononene ring.Cycles | trans-cyclononene ring | Cycles || cyclononane ring.Cycles | cyclononane ring | Cycles || cyclooctatetraene ring.Cycles | cyclooctatetraene ring | Cycles || cyclooctatriene 1,3,5 ring.Cycles | cyclooctatriene 1,3,5 ring | Cycles || trans-cyclooctene ring.Cycles | trans-cyclooctene ring | Cycles || cyclooctane ring.Cycles | cyclooctane ring | Cycles || cycloheptatriene 1,3,5 ring.Cycles | cycloheptatriene 1,3,5 ring | Cycles || cyclododecane ring.Cycles | cyclododecane ring | Cycles || cycloheptene ring.Cycles | cycloheptene ring | Cycles || cycloheptadiene 1,3 ring.Cycles | cycloheptadiene 1,3 ring | Cycles || cycloheptane ring.Cycles | cycloheptane ring | Cycles || cyclohexadiene 1,3 ring.Cycles | cyclohexadiene 1,3 ring | Cycles || cyclohexadiene 1,4 ring.Cycles | cyclohexadiene 1,4 ring | Cycles || cyclohexane ring.Cycles | cyclohexane ring | Cycles || cyclohexene ring.Cycles | cyclohexene ring | Cycles || cyclopentene ring.Cycles | cyclopentene ring | Cycles || cyclopentane ring.Cycles | cyclopentane ring | Cycles || thiophene ring.Cycles | thiophene ring | Cycles || 1,2-dihydrothiophene 1,1-dioxide ring.Cycles | 1,2-dihydrothiophene 1,1-dioxide ring | Cycles || 2-thiolene ring.Cycles | 2-thiolene ring | Cycles || 3-thiolene ring.Cycles | 3-thiolene ring | Cycles || thietane ring.Cycles | thietane ring | Cycles || ethylene sulfide ring.Cycles | ethylene sulfide ring | Cycles || succinimide ring.Cycles | succinimide ring | Cycles || azetidine ring.Cycles | azetidine ring | Cycles || ethyleneimine ring.Cycles | ethyleneimine ring | Cycles || beta-propiolactone ring.Cycles | beta-propiolactone ring | Cycles || malonic anhydride ring.Cycles | malonic anhydride ring | Cycles || SecondaryCarbonRadical.VibrationalStructure | SecondaryCarbonRadical | VibrationalStructure || PrimaryCarbonRadical.VibrationalStructure | PrimaryCarbonRadical | VibrationalStructure || CO-DoubleBond.VibrationalStructure | CO-DoubleBond | VibrationalStructure || CC-DoubleBond.VibrationalStructure | CC-DoubleBond | VibrationalStructure || AlcoholOnCarbon.VibrationalStructure | AlcoholOnCarbon | VibrationalStructure || CI-Bond.VibrationalStructure | CI-Bond | VibrationalStructure || CCl-Bond.VibrationalStructure | CCl-Bond | VibrationalStructure || CF-Bond.VibrationalStructure | CF-Bond | VibrationalStructure || CC-Bond.VibrationalStructure | CC-Bond | VibrationalStructure || SH-Bond.VibrationalStructure | SH-Bond | VibrationalStructure || OH-Bond.VibrationalStructure | OH-Bond | VibrationalStructure || NH-Bond.VibrationalStructure | NH-Bond | VibrationalStructure || CH-Bond.VibrationalStructure | CH-Bond | VibrationalStructure || C.F-Bond.VibrationalStructure | C.F-Bond | VibrationalStructure || C.Cl-Bond.VibrationalStructure | C.Cl-Bond | VibrationalStructure || C.I-Bond.VibrationalStructure | C.I-Bond | VibrationalStructure || PrimaryResonantCarbonRadial.VibrationalStructure | PrimaryResonantCarbonRadial | VibrationalStructure || SecondaryResonantCarbonRadial.VibrationalStructure | SecondaryResonantCarbonRadial | VibrationalStructure || TertiaryResonantCarbonRadial.VibrationalStructure | TertiaryResonantCarbonRadial | VibrationalStructure || EtherGroup.VibrationalStructure | EtherGroup | VibrationalStructure || ResonantOxiRadical.VibrationalStructure | ResonantOxiRadical | VibrationalStructure || ResonantAldKetone.VibrationalStructure | ResonantAldKetone | VibrationalStructure || CarbonylRadicalOnSingleCarbon.VibrationalStructure | CarbonylRadicalOnSingleCarbon | VibrationalStructure || CarbonylRadicalOnDoubleCarbon.VibrationalStructure | CarbonylRadicalOnDoubleCarbon | VibrationalStructure || CarbonEtherRadical.VibrationalStructure | CarbonEtherRadical | VibrationalStructure || p-CarbonEtherRadicalResonant.VibrationalStructure | p-CarbonEtherRadicalResonant | VibrationalStructure || s-CarbonEtherRadicalResonant.VibrationalStructure | s-CarbonEtherRadicalResonant | VibrationalStructure || GeneralCycloPropene.SymmetryElement | GeneralCycloPropene | SymmetryElement || cyclobutanone ring.Cycles | cyclobutanone ring | Cycles || dioxolane ring.Cycles | dioxolane ring | Cycles || dihydrofuran ring.Cycles | dihydrofuran ring | Cycles || cyclododecanone ring.Cycles | cyclododecanone ring | Cycles || maleic anhydride ring.Cycles | maleic anhydride ring | Cycles || succinic anhydride ring.Cycles | succinic anhydride ring | Cycles || furan ring.Cycles | furan ring | Cycles || propylene oxide ring.Cycles | propylene oxide ring | Cycles || ethylene oxide ring.Cycles | ethylene oxide ring | Cycles || cyclopentadiene ring.Cycles | cyclopentadiene ring | Cycles || cyclobutene ring.Cycles | cyclobutene ring | Cycles || cyclobutane ring.Cycles | cyclobutane ring | Cycles || cyclopropene ring.Cycles | cyclopropene ring | Cycles || cyclopropane ring.Cycles | cyclopropane ring | Cycles || GeneralPeroxyGroup.SymmetryElement | GeneralPeroxyGroup | SymmetryElement || cycloheptadecanone ring.Cycles | cycloheptadecanone ring | Cycles || AromaticCarbon.Standard | AromaticCarbon | Standard || r C quaternaire/C tertiaire.StericCorrections | r C quaternaire/C tertiaire | StericCorrections || r C quaternaire/C quaternaire.StericCorrections | r C quaternaire/C quaternaire | StericCorrections || r C quaternaire.StericCorrections | r C quaternaire | StericCorrections || r C tertiaire.StericCorrections | r C tertiaire | StericCorrections || GeneralSingleBond.SymmetryElement | GeneralSingleBond | SymmetryElement || cyclopropane ring.Cycle | cyclopropane ring | Cycle || cyclopropene ring.Cycle | cyclopropene ring | Cycle |+----------------------------------------------------+---------------------------------------+----------------------+153 rows in set (0.01 sec)
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