sci-form 0.14.3

High-performance 3D molecular conformer generation using ETKDG distance geometry
Documentation 
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//! Bounds distance force field for initial embedding optimization.
//! Includes bounds violation energy/gradient, chiral enforcement, and BFGS optimizer.

pub mod bfgs;
pub mod energy;
pub mod lbfgs;

pub use bfgs::*;
pub use energy::*;
pub use lbfgs::*;

/// A chiral constraint set matching RDKit's ChiralViolationContribs.
pub struct ChiralSet {
    pub center: usize,
    pub neighbors: [usize; 4],
    pub lower_vol: f32,
    pub upper_vol: f32,
}

/// Pre-computed torsion constraint for 4D embedding.
pub struct EmbedTorsion {
    pub idx: [usize; 4],
    pub weight: f32,
    pub n_fold: f32,
    pub gamma: f32,
}