Crate chematic_chem 

chematic-chem — molecular descriptors for chematic.

All descriptor functions take a &Molecule reference. Values are approximate; calibrated against RDKit defaults.

Re-exports

pub use cip::assign_cip;

pub use cip::CipAssignment;

pub use descriptors::exact_mass;

pub use descriptors::heavy_atom_count;

pub use descriptors::hba_count;

pub use descriptors::hbd_count;

pub use descriptors::lipinski_passes;

pub use descriptors::logp_crippen;

pub use descriptors::molecular_weight;

pub use descriptors::rotatable_bond_count;

pub use descriptors::tpsa;

pub use scaffold::generic_murcko_scaffold;

pub use scaffold::murcko_scaffold;

pub use standardize::largest_fragment;

pub use standardize::neutralize_charges;

pub use tautomer::canonical_tautomer;

pub use tautomer::enumerate_tautomers;

Modules

cip

CIP (Cahn–Ingold–Prelog) stereochemistry assignment.

descriptors

Molecular descriptor functions for drug-likeness and physical property estimation.

scaffold

Murcko scaffold decomposition.

standardize

Molecular standardization routines.

tautomer

Tautomer enumeration and canonical tautomer selection.