Struct MolTemplate 

pub struct MolTemplate {
    pub id: String,
    pub smiles: Option<String>,
    pub cxsmiles: Option<String>,
    pub molfile: Option<String>,
    pub align: Option<AlignOpts>,
    pub template_for: Vec<MolTemplate>,
}

One node in a coord_gen forest (root = free layout; children align to parent).

Fields

id: String

Rust-assigned unique id; round-trips to the document node.

smiles: Option<String>

cxsmiles: Option<String>

molfile: Option<String>

align: Option<AlignOpts>

Opts for aligning onto the parent; None on roots.

template_for: Vec<MolTemplate>

Children that use this node as their align template.

Implementations

impl MolTemplate

pub fn validate_structure(&self) -> Result<(), String>

Exactly one of smiles / cxsmiles / molfile must be set.

pub fn source(&self) -> Result<&str, String>

Trait Implementations

impl Clone for MolTemplate

fn clone(&self) -> MolTemplate

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MolTemplate

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for MolTemplate

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for MolTemplate

fn eq(&self, other: &MolTemplate) -> 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 MolTemplate

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 MolTemplate