Struct LigandMPNN Copy item path

impl LigandMPNN

pub fn new() -> Result<Self>

pub fn run_model( &self, ac: AtomCollection, position: i64, temperature: f32, ) -> Result<Tensor>

pub fn run_encoder( &self, ac: &AtomCollection, ) -> Result<(ArrayBase<OwnedRepr<f32>, Dim<IxDynImpl>>, ArrayBase<OwnedRepr<f32>, Dim<IxDynImpl>>, ArrayBase<OwnedRepr<i64>, Dim<IxDynImpl>>)>

pub fn run_decoder( &self, h_v: ArrayBase<OwnedRepr<f32>, Dim<IxDynImpl>>, h_e: ArrayBase<OwnedRepr<f32>, Dim<IxDynImpl>>, e_idx: ArrayBase<OwnedRepr<i64>, Dim<IxDynImpl>>, temperature: f32, position: i64, ) -> Result<Tensor>

pub fn get_single_location( &self, ac: AtomCollection, temp: f32, position: i64, ) -> Result<Vec<PseudoProbability>>

pub fn get_all_locations(&self, temp: f32) -> Result<Vec<PseudoProbability>>

Auto Trait Implementations§

impl !UnwindSafe for LigandMPNN

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