sci-form 0.15.1

High-performance 3D molecular conformer generation using ETKDG distance geometry
Documentation 
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pub mod bounds;
pub mod chirality;
pub mod embedding;
#[cfg(feature = "parallel")]
pub mod parallel;
pub mod validation;

pub use bounds::{
    calculate_bounds_matrix, calculate_bounds_matrix_opts, get_bond_length, smooth_bounds_matrix,
    triangle_smooth, triangle_smooth_tol,
};
pub use chirality::{calc_chiral_volume, calc_chiral_volume_f64, identify_chiral_sets};
pub use embedding::{
    compute_initial_coords_nalgebra, compute_initial_coords_nalgebra_f64,
    compute_initial_coords_rdkit, compute_metric_matrix, generate_3d_coordinates,
    generate_nd_coordinates, pick_etkdg_distances, pick_random_distances, pick_rdkit_distances,
    power_eigen_solver, DistGeomRng, MinstdRand, Mt19937,
};
pub use validation::{
    check_chiral_centers, check_double_bond_geometry, check_planarity, check_tetrahedral_centers,
    find_sssr_pub, identify_tetrahedral_centers, perturb_if_planar, TetrahedralCenter,
    MAX_MINIMIZED_E_PER_ATOM,
};