OESMARTSBondFlag

This namespace contains constants representing various supported SMARTS pattern constraints for bonds.

BondType

AromBondType

AnyBondType

For non-aromatic bond types, BondType exports the explicit bond order/type, -,=,#. For aromatic bonds types and AromBondType specified, an aromatic bond type is exported, :. If AnyBondType is specified, a generic any bond type is exported, ~.

BondTopo

For non-aromatic bonds, ring/chain constraints are exported.

Chirality

This constant requests the encoding of bond cis/tran parity information via forward and backward / designations on the bond neighbors. Note that this information requires the presence of the neighbor atoms of the geometric double bond in the SMARTS query to be a meaningful mapping constraint. Additionally, the encoded cis/trans parity state is explicitly dependent on the ordering of neighbor atoms, requiring suppression of any atom reordering when generating the full molecule SMARTS, as well as requesting OESMILESFlag::BondStereo during the molecule SMARTS generation.

See also

• OESMILESFlag

• OESMILESFlag::BondStereo

• OECreateSmartsString

BondAll

This constant is a collection of all available flags. Equivalent to (BondType | AromBondType | AnyBondType | BondTopo | Chirality)

DEFAULT

BondDefault

These two constant values equivalently request that no bond pattern constraints are generated.

BondExact

This constant provides a collection of bond pattern constraints suitable for exact-match searching. Equivalent to (BondType | AromBondType | BondTopo) This flag is not included, as it requires consideration of neighbor atoms to the cis/trans bond but should be carefully considered for augmenting an exact-match context: Chirality.