Package chemaxon.marvin.alignment
Enum Class AlignmentProperties.FlexibilityMode
java.lang.Object
java.lang.Enum<AlignmentProperties.FlexibilityMode>
chemaxon.marvin.alignment.AlignmentProperties.FlexibilityMode
- All Implemented Interfaces:
Serializable
,Comparable<AlignmentProperties.FlexibilityMode>
,java.lang.constant.Constable
- Enclosing class:
- AlignmentProperties
public static enum AlignmentProperties.FlexibilityMode
extends Enum<AlignmentProperties.FlexibilityMode>
Conformational flexibility treatment during the alignment for a pair of a molecule.
If the reference molecule is set as rigid its coordinates remains intact,
while if it is set for the second molecule, that will translate and rotate as a rigid body.
If any molecule is set flexible it will translate and rotate and also, and
if it has rotatable bonds, the dihedral angles around these bonds are tweaked in
a continuous manner enabling the conformation to change to maximize the overlay.
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Nested Class Summary
Nested classes/interfaces inherited from class java.lang.Enum
Enum.EnumDesc<E extends Enum<E>>
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Enum Constant Summary
Enum ConstantDescriptionKeep both structures flexible during the alignment.Keep both structures conformationally rigid during the alignment.Keep the first reference structure rigid, and the second as flexible during the alignment.As ofKEEP_FIRST_RIGID_SECOND_FLEXIBLE
with an extension of some otherwise rigid bond is kept flexible.(e.g.: double or amide bonds). -
Method Summary
Modifier and TypeMethodDescriptiongetDf1()
getDf2()
Returns the enum constant of this class with the specified name.static AlignmentProperties.FlexibilityMode[]
values()
Returns an array containing the constants of this enum class, in the order they are declared.
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Enum Constant Details
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KEEP_BOTH_RIGID
Keep both structures conformationally rigid during the alignment. -
KEEP_BOTH_FLEXIBLE
Keep both structures flexible during the alignment. -
KEEP_FIRST_RIGID_SECOND_FLEXIBLE
Keep the first reference structure rigid, and the second as flexible during the alignment. -
KEEP_FIRST_RIGID_SECOND_FLEXIBLE_EXTRA
As ofKEEP_FIRST_RIGID_SECOND_FLEXIBLE
with an extension of some otherwise rigid bond is kept flexible.(e.g.: double or amide bonds). So the cis amide in second molecule can be tweaked to trans if it is favored by the alignment.
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Method Details
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values
Returns an array containing the constants of this enum class, in the order they are declared.- Returns:
- an array containing the constants of this enum class, in the order they are declared
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valueOf
Returns the enum constant of this class with the specified name. The string must match exactly an identifier used to declare an enum constant in this class. (Extraneous whitespace characters are not permitted.)- Parameters:
name
- the name of the enum constant to be returned.- Returns:
- the enum constant with the specified name
- Throws:
IllegalArgumentException
- if this enum class has no constant with the specified nameNullPointerException
- if the argument is null
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getDf1
- Returns:
- the df1
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getDf2
- Returns:
- the df2
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