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.