Struct ESMFold2Output 

pub struct ESMFold2Output {
    pub sample_atom_coords: Tensor,
    pub plddt: Tensor,
    pub ptm: Tensor,
    pub iptm: Tensor,
    pub pae: Option<Tensor>,
    pub distogram_logits: Option<Tensor>,
}

Output of the ESMFold2 forward pass.

Fields

sample_atom_coords: Tensor

All-atom coordinates, shape (Bm, N_atom, 3) in Ångströms.

plddt: Tensor

Per-token pLDDT confidence, shape (Bm, N_tok), range [0, 1].

ptm: Tensor

Predicted TM-score, shape (Bm,).

iptm: Tensor

Interface pTM (for multi-chain), shape (Bm,).

pae: Option<Tensor>

Predicted Aligned Error, shape (Bm, N_tok, N_tok) in Å. Optional.

distogram_logits: Option<Tensor>

Distogram logits, shape (Bm, N_tok, N_tok, distogram_bins). Optional.

Implementations

impl ESMFold2Output

pub fn to_mmcif( &self, sequence: &str, chain_id: &str, entry_id: &str, ) -> Result<String>

Convert this output to mmCIF text for a single protein chain.

pLDDT (range [0, 1]) is written as B-factor × 100.

Trait Implementations

impl Debug for ESMFold2Output

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

Formats the value using the given formatter.