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chematic_chem/
lib.rs

1//! `chematic-chem` — molecular descriptors for chematic.
2//!
3//! All descriptor functions take a `&Molecule` reference.
4//! Values are approximate; calibrated against RDKit defaults.
5
6#![forbid(unsafe_code)]
7
8pub mod cip;
9pub mod descriptors;
10pub mod scaffold;
11pub mod standardize;
12pub mod tautomer;
13
14pub use cip::{assign_cip, CipAssignment};
15pub use descriptors::{
16    exact_mass, heavy_atom_count, hba_count, hbd_count, lipinski_passes,
17    logp_crippen, molecular_weight, rotatable_bond_count, tpsa,
18};
19
20pub use scaffold::{generic_murcko_scaffold, murcko_scaffold};
21pub use standardize::{largest_fragment, neutralize_charges};
22pub use tautomer::{canonical_tautomer, enumerate_tautomers};