chematic v0.1.89

What's New — Gap Analysis 89% Closure

89% ✅

Gap Analysis Closure
8 Priority Items Implemented

1,521

Tests Passing

New Tests

Commits

Release Commits

Priority A — Correctness Bugs (6 items)

PME Panic Fix

Singular box matrix handling converted from panic!() to Result type.

map_to_fractional() → Result<[f64;3], EwaldError>

InChI Stereo Parsing

Complete stereo layer support: /b (E/Z), /t (R/S), /m (relative), /s (version).

parse_ez_stereo_layer() + parse_tetrahedral_stereo_layer()

MMFF94 Charge Accuracy

Formal charge redistribution for carboxylate and ammonium patterns.

apply_formal_charge_redistribution()

MHFP Documentation

Complete roadmap for true MHFP implementation (Lowe & Sayle 2013).

Current: ECFP4 bits | True: Circular SMILES MinHash

ERG + FG Bits

Added functional group detection bits (aromatic, heteroatom, aliphatic).

Bits 256–258: topology-based discrimination

Reaction FP XOR-like

Structural difference encoding for transformation detection.

compute_structural_difference() via OR approximation

Priority B — Feature Gaps (2 items)

InChI Metadata Layers

Relative stereo parity (/m) and stereo type (/s) layer parsing.

parse_relative_stereo_layer() + parse_stereo_type_layer()

normalize_groups Expansion

3-pass pattern detection: azide [N-][N+]#N and sulfoxide S=O.

Group detection → Charge normalization → Bond order

🔬 Demo: InChI Stereo Layer Parsing (A2)

Enter a SMILES with stereo to generate InChI with /b (E/Z) and /t (R/S) layers:

⚛️ Demo: Reaction FP Comparison (A6)

Compare two reactions and see how XOR-like difference encoding highlights transformations:

Reaction 1: Reaction 2:

🆚 RDKit Comparison — Accuracy Metrics

chematic vs RDKit on 175-molecule test set:

Property	MAE	RMSE	Pearson r	Status
LogP (Crippen)	0.0540	0.1406	0.9968	✅ Excellent
TPSA (Å²)	0.0748	0.4659	0.9999	✅ Excellent
HBA	0.0400	0.2928	0.9888	✅ Excellent
HBD	0.0114	0.1069	0.9974	✅ Excellent
ECFP4 Tanimoto	0.0137	0.0282	ρ=0.925	✅ Good

📦 Installation & Usage

Node.js / TypeScript

npm install @kent-tokyo/chematic@0.1.89

Or:

npm install @kent-tokyo/chematic

Rust / Cargo

[dependencies]
chematic = "0.1.89"

Quick Start

JavaScript:

const mol = await chematic.parseSmiles("CCO");

      const logp = chematic.logp(mol);

      console.log(logp); // 0.307

📋 Release Information

Version

0.1.89

Release Date

2026-06-12

Status

✅ Production

See GitHub Release | Release Notes | RDKit Comparison