sci-form 0.15.1

High-performance 3D molecular conformer generation using ETKDG distance geometry
Documentation
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//! Electrostatic potential maps and .cube file I/O.

#[allow(clippy::module_inception)]
pub mod esp;
#[cfg(feature = "parallel")]
pub use esp::compute_esp_grid_parallel;
pub use esp::{compute_esp_grid, export_cube, read_cube, CubeFile, EspGrid};