This namespace contains constants representing various supported SMARTS pattern constraints for atoms.
This constant requests the explicit inclusion of non-zero mapping number information.
These constants control the output of atom type information.
The returned atom SMARTS string will only be
 delimited if one of
AtomType are specified
which allows using non-atype flags to build up SMARTS qualifiers for alternate custom SMARTS generation activities.
AtomType will encode the atom symbol of the atom type which is downcased for aromatic atoms.
AnyAtomType will encode
a,A for any atom type, depending on aromatic atom state.
IgnoreArom will encode just the atomic number value of the atom.
These constants control the output of atom formal charge information.
Charge, only non-zero charge information is output, and for
Charge0, information is output explicitly regardless of value.
This constant requests the encoding of atom parity information via
@@ designation on the atom. Note that this information requires the
presence of the neighbor atoms in the SMARTS query to be a meaningful
mapping constraint. Additionally, the encoded parity state is explicitly
dependent on the ordering of neighbor atoms, requiring suppression of any
reordering of atoms when generating the full molecule SMARTS.
This constant controls the output of the connectivity for the atom, see GetDegree.
This constant controls the output of the explicit degree for the atom, see GetExplicitDegree.
These constants control the output of atom total hydrogen count information.
HCount, only non-zero information is output, and for
HCount0, information is output explicitly regardless of value.
These constants control the output of implicit hydrogen counts for the atom which can be assigned via
but may already be assigned depending on how the molecule was instantiated and from what source.
ImplicitHCount, only non-zero information is output, and for
ImplicitHCount0, information is output explicitly regardless of value.
This constant controls whether isoptopic information on the atom should be encoded.
This constant is experimental.
This constant controls the output of the ring bond count for the atom.
This constant controls the output of the valence value for the atom, see GetValence.
This constant is a collection of all available flags. Equivalent to
(AtomType | IgnoreArom | AnyAtomType |
HCount | HCount0 |
Charge | Charge0 |
ImplicitHCount | ImplicitHCount0)
These two constant values equivalently request that no atom pattern constraints are generated.
This constant provides a collection of atom pattern constraints suitable for exact-match searching.
(AtomType | Isotope | RingBondCount | Valence | HCount0 | Connectivity | Charge0)
These flags are not included, as they require consideration of neighbor atoms, or need setup perception activity to be meaningful,
but should be carefully considered for augmenting an exact-match context: