Crate chematic_ff 

chematic-ff — Force field atom typing and parameters.

Provides pure-Rust force field support for molecular mechanics calculations:

• DREIDING: general-purpose force field (existing)
• MMFF94: Merck Molecular Force Field (new, for small molecules)

Includes atom type enumerations, assignment functions, and parameter lookups.

Re-exports

pub use dreiding::DREIDINGType;

pub use dreiding::assign_dreiding_types;

pub use mmff94::MMFF94Type;

pub use mmff94::assign_mmff94_types;

pub use mmff94::AssignError;

pub use mmff94::mmff94_charges_3d;

pub use mmff94_advanced::ElectrostaticMatrix;

pub use mmff94_advanced::MMFF94BatchProperties;

pub use mmff94_params::mmff94_angle_params;

pub use mmff94_params::mmff94_bond_dipole;

pub use mmff94_params::mmff94_bond_params;

pub use mmff94_params::mmff94_charge_params;

pub use mmff94_params::mmff94_electrostatic_scaling_1_4;

pub use mmff94_params::mmff94_torsion_params;

pub use mmff94_params::mmff94_vdw_params;

pub use mmff94_params::AngleParams;

pub use mmff94_params::BondDipoleParams;

pub use mmff94_params::BondParams;

pub use mmff94_params::ChargeParams;

pub use mmff94_params::ElectrostaticScalingParams;

pub use mmff94_params::MMFF94MoleculeProperties;

pub use mmff94_params::TorsionParams;

pub use mmff94_params::VdWParams;

pub use params::dreiding_angle;

pub use params::dreiding_bond_len;

pub use params::dreiding_torsion_barrier;

pub use params::dreiding_vdw;

Modules

dreiding

mmff94

MMFF94 (Merck Molecular Force Field 94) atom types and assignment.

mmff94_advanced

B5 Advanced: MMFF94 batch processing, ensemble calculations, and advanced electrostatics.

mmff94_params

MMFF94 force field parameters: bonds, angles, torsions, van der Waals, partial charges, electrostatics.

params