Enum Element

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#[repr(u8)]pub enum Element {
Show 118 variants    H = 1,
    He = 2,
    Li = 3,
    Be = 4,
    B = 5,
    C = 6,
    N = 7,
    O = 8,
    F = 9,
    Ne = 10,
    Na = 11,
    Mg = 12,
    Al = 13,
    Si = 14,
    P = 15,
    S = 16,
    Cl = 17,
    Ar = 18,
    K = 19,
    Ca = 20,
    Sc = 21,
    Ti = 22,
    V = 23,
    Cr = 24,
    Mn = 25,
    Fe = 26,
    Co = 27,
    Ni = 28,
    Cu = 29,
    Zn = 30,
    Ga = 31,
    Ge = 32,
    As = 33,
    Se = 34,
    Br = 35,
    Kr = 36,
    Rb = 37,
    Sr = 38,
    Y = 39,
    Zr = 40,
    Nb = 41,
    Mo = 42,
    Tc = 43,
    Ru = 44,
    Rh = 45,
    Pd = 46,
    Ag = 47,
    Cd = 48,
    In = 49,
    Sn = 50,
    Sb = 51,
    Te = 52,
    I = 53,
    Xe = 54,
    Cs = 55,
    Ba = 56,
    La = 57,
    Ce = 58,
    Pr = 59,
    Nd = 60,
    Pm = 61,
    Sm = 62,
    Eu = 63,
    Gd = 64,
    Tb = 65,
    Dy = 66,
    Ho = 67,
    Er = 68,
    Tm = 69,
    Yb = 70,
    Lu = 71,
    Hf = 72,
    Ta = 73,
    W = 74,
    Re = 75,
    Os = 76,
    Ir = 77,
    Pt = 78,
    Au = 79,
    Hg = 80,
    Tl = 81,
    Pb = 82,
    Bi = 83,
    Po = 84,
    At = 85,
    Rn = 86,
    Fr = 87,
    Ra = 88,
    Ac = 89,
    Th = 90,
    Pa = 91,
    U = 92,
    Np = 93,
    Pu = 94,
    Am = 95,
    Cm = 96,
    Bk = 97,
    Cf = 98,
    Es = 99,
    Fm = 100,
    Md = 101,
    No = 102,
    Lr = 103,
    Rf = 104,
    Db = 105,
    Sg = 106,
    Bh = 107,
    Hs = 108,
    Mt = 109,
    Ds = 110,
    Rg = 111,
    Cn = 112,
    Nh = 113,
    Fl = 114,
    Mc = 115,
    Lv = 116,
    Ts = 117,
    Og = 118,
}

Expand description

Chemical element with complete periodic table (elements 1-118)

Variants§

§

Og = 118

Implementations§

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impl Element

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pub const ALL: &'static [Element]

All supported elements (1-118)

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pub const fn z(self) -> u8

Atomic number (Z)

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pub fn symbol(self) -> &'static str

Chemical symbol (e.g., “H”, “C”, “Fe”)

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pub fn name(self) -> &'static str

English element name

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pub fn atomic_mass(self) -> f32

Standard atomic mass (in atomic mass units)

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pub fn covalent_radius(self) -> f32

Covalent radius (in Angstroms)

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pub fn vdw_radius(self) -> f32

Van der Waals radius (in Angstroms)

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pub fn by_number(z: u8) -> Option<Element>

Lookup by atomic number

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pub fn by_symbol(sym: &str) -> Option<Element>

Lookup by symbol (case-insensitive)

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pub const fn is_early_atom(self) -> bool

Whether this element sits to the left of carbon in its periodic-table row (group 1, 2 and the group-13 triad B/Al/Ga/…).

RDKit calls these “early” (electron-poor) atoms. The distinction matters for charged-atom valence: an early atom carrying a positive charge has fewer electrons available for bonding, while a late atom (N, O, F …) carrying a negative charge gains a lone pair it can protonate. Both are captured exactly by the effective_atomic_number shift below, so this predicate is exposed mainly for callers that want the sign explicitly.

Mirrors RDKit::isEarlyAtom (Code/GraphMol/Atom.cpp).

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pub fn effective_atomic_number(self, formal_charge: i32) -> Option<Element>

Effective element after folding a formal charge into the proton count, per RDKit’s getEffectiveAtomicNum: Z_eff = Z − formal_charge.

This is the heart of the charged-atom valence rule. A cation borrows the valence list of the element one place earlier in the table; an anion borrows the element one place later. Examples:

[CH3+] → Z 6 − (+1) = 5 (B), valence 3 → 3 H
[CH3-] → Z 6 − (−1) = 7 (N), valence 3 → 3 H
[NH4+] → Z 7 − (+1) = 6 (C), valence 4 → 4 H
[BH4-] → Z 5 − (−1) = 6 (C), valence 4 → 4 H
[OH-] → Z 8 − (−1) = 9 (F), valence 1 → 1 H
[NH2-] → Z 7 − (−1) = 8 (O), valence 2 → 2 H

Returns None when the shift lands outside the table (1..=118).

Mirrors RDKit::getEffectiveAtomicNum (Code/GraphMol/Atom.cpp).

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pub fn default_valences(self) -> &'static [u8] ⓘ

Default allowed valences for this element (ascending order).

Returns the list of typical valences used for implicit hydrogen calculation. The smallest value ≥ current bond-order sum is chosen. Returns &[] for noble gases and elements without standard valences.