SCIENTIFIC WORLD 03

ChemCraft

An offline molecular-optimization arena powered by a project-local RDKit scientific worker.

RDKitMolecular optimization3D conformersOffline

ChemCraft molecular optimization interface with interactive 3D molecule — LIVE ENVIRONMENT / AUTHENTIC LOCAL CAPTUREOpen world

Versioned challenge pack

The first challenge bundles one lead graph, eight sanitized analogues, explicit SMARTS and descriptor constraints, provenance, a hidden scoring profile, and separately loaded ground truth.

plugins/chemcraft/challenges/molecular-optimization/balanced-lead-001/

Real local chemistry

A Python JSON worker runs RDKit locally for parsing, sanitization, canonical SMILES, formulas, descriptors, SMARTS matching, Morgan fingerprints, Tanimoto similarity, SVG depictions, ETKDGv3 conformers, and force-field optimization.

chemistry.inspect_molecule
chemistry.calculate_descriptors
chemistry.calculate_similarity
chemistry.validate_molecule
chemistry.generate_conformers

Honest scientific boundaries

Calculated LogP is labelled heuristic, similarity is not chemical or biological equivalence, and conformer energies are force-field estimates. The environment makes no efficacy, toxicity, yield, safety, or experimental-stability claims.

Independent evaluation

After submission, the evaluator reruns RDKit, verifies the ranking against the versioned profile, scores utility, hard constraints, evidence, efficiency, confidence, and completeness, then persists the run and replay.