pub struct ConformerSearchResult {
pub generated: usize,
pub unique: usize,
pub rotatable_bonds: usize,
pub conformers: Vec<ConformerEnsembleMember>,
pub clusters: Vec<ConformerClusterSummary>,
pub notes: Vec<String>,
}Expand description
Result of a conformer-search workflow with UFF ranking and RMSD filtering.
Fields§
§generated: usizeNumber of successful embedded conformers before filtering.
unique: usizeNumber of conformers retained after RMSD duplicate filtering.
rotatable_bonds: usizeNumber of rotatable bonds detected in the molecule.
conformers: Vec<ConformerEnsembleMember>Ranked conformers (lowest UFF energy first).
clusters: Vec<ConformerClusterSummary>RMSD-based clusters with representative/member mapping.
notes: Vec<String>Non-fatal notes and warnings.
Trait Implementations§
Source§impl Clone for ConformerSearchResult
impl Clone for ConformerSearchResult
Source§fn clone(&self) -> ConformerSearchResult
fn clone(&self) -> ConformerSearchResult
Returns a duplicate of the value. Read more
1.0.0 · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
Performs copy-assignment from
source. Read moreSource§impl Debug for ConformerSearchResult
impl Debug for ConformerSearchResult
Source§impl<'de> Deserialize<'de> for ConformerSearchResult
impl<'de> Deserialize<'de> for ConformerSearchResult
Source§fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
Deserialize this value from the given Serde deserializer. Read more
Auto Trait Implementations§
impl Freeze for ConformerSearchResult
impl RefUnwindSafe for ConformerSearchResult
impl Send for ConformerSearchResult
impl Sync for ConformerSearchResult
impl Unpin for ConformerSearchResult
impl UnsafeUnpin for ConformerSearchResult
impl UnwindSafe for ConformerSearchResult
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
Source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
Source§impl<T> CloneToUninit for Twhere
T: Clone,
impl<T> CloneToUninit for Twhere
T: Clone,
Source§impl<T> IntoEither for T
impl<T> IntoEither for T
Source§fn into_either(self, into_left: bool) -> Either<Self, Self>
fn into_either(self, into_left: bool) -> Either<Self, Self>
Converts
self into a Left variant of Either<Self, Self>
if into_left is true.
Converts self into a Right variant of Either<Self, Self>
otherwise. Read moreSource§fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
Converts
self into a Left variant of Either<Self, Self>
if into_left(&self) returns true.
Converts self into a Right variant of Either<Self, Self>
otherwise. Read moreSource§impl<T> Pointable for T
impl<T> Pointable for T
Source§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
Source§fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self from the equivalent element of its
superset. Read moreSource§fn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
Checks if
self is actually part of its subset T (and can be converted to it).Source§fn to_subset_unchecked(&self) -> SS
fn to_subset_unchecked(&self) -> SS
Use with care! Same as
self.to_subset but without any property checks. Always succeeds.Source§fn from_subset(element: &SS) -> SP
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.