Struct AlignOpts 

pub struct AlignOpts {
    pub atom_map: Option<Vec<(u32, u32)>>,
    pub min_atoms: Option<u32>,
}

Align this mol onto its parent template.

Fields

atom_map: Option<Vec<(u32, u32)>>

Pairs (query_atom, template_atom). None → edge runs MCS.

min_atoms: Option<u32>

Override MIN_MCS_ATOMS when set.

Trait Implementations

impl Clone for AlignOpts

fn clone(&self) -> AlignOpts

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for AlignOpts

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for AlignOpts

fn default() -> AlignOpts

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for AlignOpts

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for AlignOpts

fn eq(&self, other: &AlignOpts) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Serialize for AlignOpts

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for AlignOpts