Package org.openscience.cdk.aromaticity
Class Aromaticity.Model
- java.lang.Object
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- org.openscience.cdk.aromaticity.Aromaticity.Model
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- Enclosing class:
- Aromaticity
public static class Aromaticity.Model extends Object
Container for aromaticity models.
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Field Summary
Fields Modifier and Type Field Description static ElectronDonation
CDK_1x
Somewhere in between Mdl/Daylight, allows indole/pyrrole/furan but does not allow exo-cyclic bonds.static ElectronDonation
CDK_2x
Similar to the Daylight model but also allows boron, tellurium and some arsenic variants as well not allowing sulfinyl/seleninyl since these are Sp3.static ElectronDonation
CDK_AtomTypes
The old aromatic bond based on CDK atom types, this model requires atom types have been assigned before calling.static ElectronDonation
Daylight
A model similar to what Daylight used for SMILES/SMARTS.static ElectronDonation
Mdl
A model similar to what MDL/Symyx used.static ElectronDonation
OpenSmiles
Similar to the Daylight model but also allows boron and some arsenic variants as well as charge separated sulfinyl/seleninyl.static ElectronDonation
PiBonds
Any atom connected to a single pi bond in a ring contributes 1 electron.
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Field Detail
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Daylight
public static ElectronDonation Daylight
A model similar to what Daylight used for SMILES/SMARTS. If you are using SMILES/SMARTS then this is a good model to use.
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PiBonds
public static ElectronDonation PiBonds
Any atom connected to a single pi bond in a ring contributes 1 electron.
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Mdl
public static ElectronDonation Mdl
A model similar to what MDL/Symyx used. This is similar to the PiBonds model but only allows certain atom types. Exo cyclic pi bonds are not allowed.
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OpenSmiles
public static ElectronDonation OpenSmiles
Similar to the Daylight model but also allows boron and some arsenic variants as well as charge separated sulfinyl/seleninyl.
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CDK_1x
public static ElectronDonation CDK_1x
Somewhere in between Mdl/Daylight, allows indole/pyrrole/furan but does not allow exo-cyclic bonds.
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CDK_2x
public static ElectronDonation CDK_2x
Similar to the Daylight model but also allows boron, tellurium and some arsenic variants as well not allowing sulfinyl/seleninyl since these are Sp3.
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CDK_AtomTypes
public static ElectronDonation CDK_AtomTypes
The old aromatic bond based on CDK atom types, this model requires atom types have been assigned before calling. Generally the CDK_1x should be indistinguishable and run faster.
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