pub struct ConformerResult {
pub smiles: String,
pub num_atoms: usize,
pub coords: Vec<f64>,
pub elements: Vec<u8>,
pub bonds: Vec<(usize, usize, String)>,
pub error: Option<String>,
pub time_ms: f64,
}Expand description
Result of a 3D conformer generation for a single molecule.
Fields§
§smiles: StringInput SMILES string.
num_atoms: usizeNumber of atoms in the molecule.
coords: Vec<f64>Flat xyz coordinates: [x0, y0, z0, x1, y1, z1, …]. Empty on failure.
elements: Vec<u8>Atom elements (atomic numbers) in the same order as coords.
bonds: Vec<(usize, usize, String)>Bond list as (start_atom, end_atom, order_string).
error: Option<String>Error message if generation failed.
time_ms: f64Generation time in milliseconds.
Trait Implementations§
Source§impl Clone for ConformerResult
impl Clone for ConformerResult
Source§fn clone(&self) -> ConformerResult
fn clone(&self) -> ConformerResult
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 ConformerResult
impl Debug for ConformerResult
Source§impl<'de> Deserialize<'de> for ConformerResult
impl<'de> Deserialize<'de> for ConformerResult
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 ConformerResult
impl RefUnwindSafe for ConformerResult
impl Send for ConformerResult
impl Sync for ConformerResult
impl Unpin for ConformerResult
impl UnsafeUnpin for ConformerResult
impl UnwindSafe for ConformerResult
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.