molrs_ff/lib.rs
1pub(crate) mod constants;
2pub mod forcefield;
3pub mod mmff;
4pub mod molrec_ext;
5pub mod optimize;
6pub mod potential;
7pub mod typifier;
8
9// Common API re-exports so callers don't have to spell the deep module path.
10pub use forcefield::ForceField;
11pub use forcefield::readers::{ForceFieldReader, opls::OplsXmlReader};
12pub use forcefield::xml::{read_forcefield_xml, read_forcefield_xml_str};
13pub use molrec_ext::{molrec_from_forcefield, set_forcefield_metadata};
14pub use optimize::{LBFGS, LbfgsConfig, OptReport};