01 · STRUCTURE
Chemical catalogue
Enter SMILES, render the molecular structure, detect functional groups by SMARTS, highlight them, and open curated notes about local orbital character and reaction families.
RDKit.jsSMARTSreactivityOpen catalogue →
Integrated scientific workbench
One molecular input, several levels of chemical explanation.
The catalogue and the orbital tools sit next to one another rather than being merged into one overloaded page. They share the same molecular identity, but answer different questions: what functional chemistry is present, what local orbital model explains it, and how those orbitals combine or interact.
Open catalogue →
02 · 3D LOCAL MODEL
Molecule + orbital layer
The server generates one conformer and a compact local s/p orbital model, with sigma directions, lone pairs, and perpendicular p directions for π systems.
RDKit Python3D conformerlocal basisOpen 3D viewer →
03 · BASIS MATHEMATICS
Superposition studio
Inspect the mathematical building blocks directly: signed s, p and d combinations, phase, nodes and spherical-harmonic structure.
ψ(r)YℓmsuperpositionOpen studio →
04 · BONDING PICTURE
Molecular overlap
Use simple molecules to bridge atomic basis functions and localized bonding pictures. This remains pedagogical and is deliberately separate from the catalogue.
σ overlapsp³localized modelOpen overlap view →
Server layout
Browser-side structural chemistry
/catalogue uses RDKit.js for SMILES, 2D depiction and SMARTS matching. No server conformer is required to answer “which functional groups are here?”
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Server-side 3D orbital model
/api/model uses Python + RDKit + NumPy for conformer generation and local-orbital coefficients. /molecule renders the result.
Why keep them adjacent? A functional-group catalogue is a chemical knowledge interface; the orbital viewer is a physical model. Sharing the same SMILES is useful, but collapsing both into one canvas would make the interface harder to read and the scientific provenance less clear.