cosmolkit-core 0.2.7

Redesigned COSMolKit core with value-style molecule state and explicit topology operation contracts
Documentation
//! Source-backed RDKit Merck Molecular Force Field primitives.

pub(crate) mod angle_bend;
pub(crate) mod bond_stretch;
pub(crate) mod builder;
pub(crate) mod mol_properties;
pub(crate) mod nonbonded;
pub(crate) mod oop_bend;
pub(crate) mod params;
pub(crate) mod stretch_bend;
pub(crate) mod torsion_angle;

pub use mol_properties::{
    MMFF_MOL_PROPERTIES_FEATURE, MmffAtomProperties, MmffMolProperties, MmffMolPropertiesError,
    MmffOptimizeMoleculeConfResult, MmffOptimizeMoleculeConfsResult, MmffOptimizeMoleculeResult,
    MmffPublicApiError, MmffVariant, mmff_has_all_molecule_params,
    mmff_initial_gradient_for_parity, mmff_optimize_molecule, mmff_optimize_molecule_confs,
    mmff_sanitize_ops, sanitize_mmff_mol,
};
pub use params::{
    MmffAngle, MmffAngleCollection, MmffBond, MmffBondCollection, MmffChg, MmffChgCollection,
    MmffDef, MmffDefCollection, MmffDfsbCollection, MmffOop, MmffOopCollection, MmffParamError,
    MmffPbci, MmffPbciCollection, MmffProp, MmffPropCollection, MmffStbn, MmffStbnCollection,
    MmffTor, MmffTorCollection, MmffVdw, MmffVdwCollection, MmffVdwRijstarEps,
};