{% extends "base.html" %} {% block title %}Molecule Analyzer — MoleSight AI{% endblock %} {% block content %}

Molecule Analyzer

Compute physicochemical properties · Lipinski / Veber / Ghose rule assessment · 2D structure rendering
SMILES Input
Quick Examples
{% for name, smi in examples %} {{ name }} {% endfor %}
{% if error %}
⚠ {{ error }}
{% endif %} {% if result %}
Physicochemical Properties
{% set p = result.props %}
PropertyValueThreshold
Formula{{ p.formula }}—
Mol. Weight (Da){{ p.mw }}≤500 (Ro5)
LogP{{ p.logp }}≤5 (Ro5)
H-Bond Donors{{ p.hbd }}≤5 (Ro5)
H-Bond Acceptors{{ p.hba }}≤10 (Ro5)
TPSA (Ų){{ p.tpsa }}≤140 (Veber)
Rotatable Bonds{{ p.rotbonds }}≤10 (Veber)
Heavy Atoms{{ p.heavy_atoms }}20–70 (Ghose)
Aromatic Rings{{ p.aromatic_rings }}—
Fsp³{{ p.fsp3 }}>0.25 preferred
QED Score{{ p.qed }}0–1 (higher=better)
Rule Assessments
Lipinski Ro5 {% if result.lipinski.passed %} ✓ PASS {% else %} {{ result.lipinski.violations }} violation{{ 's' if result.lipinski.violations != 1 }} {% endif %}
{% for rule, passed in result.lipinski.rules.items() %}
{{ '✓' if passed else '✗' }} {{ rule }}
{% endfor %}
Veber Rules {% if result.veber.passed %} ✓ PASS {% else %} {{ result.veber.violations }} violation{{ 's' if result.veber.violations != 1 }} {% endif %}
{% for rule, passed in result.veber.rules.items() %}
{{ '✓' if passed else '✗' }} {{ rule }}
{% endfor %}
Ghose Filter {% if result.ghose.passed %} ✓ PASS {% else %} {{ result.ghose.violations }} violation{{ 's' if result.ghose.violations != 1 }} {% endif %}
{% for rule, passed in result.ghose.rules.items() %}
{{ '✓' if passed else '✗' }} {{ rule }}
{% endfor %}
{% endif %}
{% if result %}
2D Structure Rendering
{% if result.svg_img %}
{{ result.svg_img | safe }}
{% else %}
🔬 RDKit not available — structure not rendered
{% endif %}
Drug-Likeness Profile (Radar)
{% else %}
⬡
Enter a SMILES string and click Analyze Molecule to compute properties.
About the Rules

Lipinski's Rule of Five — MW ≤500, LogP ≤5, HBD ≤5, HBA ≤10. Predicts oral bioavailability.

Veber Rules — TPSA ≤140 Ų and RotBonds ≤10. Predicts good oral absorption in rats.

Ghose Filter — Tighter constraints on MW, LogP, and heavy atom count for lead-like molecules.

{% endif %}
{% endblock %} {% block scripts %} {% endblock %}