Provides flags that are used to describe state changes of atoms and bonds in a reaction center.
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| constexpr unsigned int | NONE = 0 |
| | Specifies that the atom or bond is not part of the reaction center. More...
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| constexpr unsigned int | NO_CENTER = 0x1 |
| | Specifies for bonds in a reaction substructure search query that matching target bonds must not be part of a reaction center. More...
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| constexpr unsigned int | IS_CENTER = 0x2 |
| | Specifies that the bond is part of the reaction center. More...
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| constexpr unsigned int | BOND_MADE = 0x4 |
| | Specifies that the bond is made by the reaction. More...
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| constexpr unsigned int | BOND_BROKEN = 0x8 |
| | Specifies that the bond is broken by the reaction. More...
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| constexpr unsigned int | BOND_ORDER_CHANGE = 0x10 |
| | Specifies that the bond order is changed by the reaction. More...
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| constexpr unsigned int | NO_CHANGE = 0x20 |
| | Specifies that the bond is left unaltered by the reaction. More...
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| constexpr unsigned int | STEREO_INVERSION = 0x40 |
| | Specifies that the configuration of the atom is inverted by the reaction. More...
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| constexpr unsigned int | STEREO_RETENTION = 0x80 |
| | Specifies that the configuration of the atom is retained in the reaction. More...
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| constexpr unsigned int | EXACT_CHANGE = 0x80 |
| | Specifies that the change of the atom is exactly as specified. More...
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Provides flags that are used to describe state changes of atoms and bonds in a reaction center.
- Note
- The flags ReactionCenterStatus::IS_CENTER, ReactionCenterStatus::BOND_MADE, ReactionCenterStatus::BOND_BROKEN, and ReactionCenterStatus::BOND_ORDER_CHANGE may be combined by bitwise OR operations to obtain a composite reaction center state.
◆ NONE
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::NONE = 0 |
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constexpr |
Specifies that the atom or bond is not part of the reaction center.
◆ NO_CENTER
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::NO_CENTER = 0x1 |
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constexpr |
Specifies for bonds in a reaction substructure search query that matching target bonds must not be part of a reaction center.
◆ IS_CENTER
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::IS_CENTER = 0x2 |
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constexpr |
Specifies that the bond is part of the reaction center.
◆ BOND_MADE
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::BOND_MADE = 0x4 |
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constexpr |
Specifies that the bond is made by the reaction.
◆ BOND_BROKEN
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::BOND_BROKEN = 0x8 |
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constexpr |
Specifies that the bond is broken by the reaction.
◆ BOND_ORDER_CHANGE
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::BOND_ORDER_CHANGE = 0x10 |
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constexpr |
Specifies that the bond order is changed by the reaction.
◆ NO_CHANGE
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::NO_CHANGE = 0x20 |
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constexpr |
Specifies that the bond is left unaltered by the reaction.
◆ STEREO_INVERSION
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::STEREO_INVERSION = 0x40 |
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constexpr |
Specifies that the configuration of the atom is inverted by the reaction.
◆ STEREO_RETENTION
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::STEREO_RETENTION = 0x80 |
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constexpr |
Specifies that the configuration of the atom is retained in the reaction.
◆ EXACT_CHANGE
| constexpr unsigned int CDPL::Chem::ReactionCenterStatus::EXACT_CHANGE = 0x80 |
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constexpr |
Specifies that the change of the atom is exactly as specified.
1.9.1