Struct DescriptorEntry 

pub struct DescriptorEntry {
    pub mw: Option<f64>,
    pub logp: Option<f64>,
    pub tpsa: Option<f64>,
    pub hba: Option<usize>,
    pub hbd: Option<usize>,
    pub rotb: Option<usize>,
}

Descriptor cache entry: stores computed descriptor values.

Fields

mw: Option<f64>

Molecular weight (Ø = computed on demand)

logp: Option<f64>

LogP (Ø)

tpsa: Option<f64>

TPSA (Ø)

hba: Option<usize>

HBA count (Ø)

hbd: Option<usize>

HBD count (Ø)

rotb: Option<usize>

Rotatable bond count (Ø)

Trait Implementations

impl Clone for DescriptorEntry

fn clone(&self) -> DescriptorEntry

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for DescriptorEntry

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

Formats the value using the given formatter.

impl Default for DescriptorEntry

fn default() -> DescriptorEntry

Returns the “default value” for a type.

impl PartialEq for DescriptorEntry

fn eq(&self, other: &DescriptorEntry) -> 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 StructuralPartialEq for DescriptorEntry