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Rdkit

Cheminformatics with RDKit. Use for molecular analysis, drug-likeness, fingerprints, and similarity.

omar-A-hassan18 estrellas20 feb 2026

Ocupación: Químicos
Categorías: Química Computacional

Contenido de la habilidad

RDKit — Cheminformatics

When to Use

Analyzing molecules from SMILES strings
Computing physicochemical properties (MW, LogP, TPSA, etc.)
Drug-likeness assessment (Lipinski, Veber, etc.)
Molecular similarity (Tanimoto with Morgan fingerprints)
Molecular fingerprint generation

Available Tools

analyze_molecule(smiles) — Full property profile
lipinski_filter(smiles) — Rule of Five check
molecular_similarity(smiles1, smiles2) — Tanimoto similarity

SMILES Reference

SMILES (Simplified Molecular Input Line Entry System) is a line notation for molecular structures:

CC(=O)OC1=CC=CC=C1C(=O)O — Aspirin
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O — Ibuprofen

Skills relacionados

Instalación rápida

Rdkit

npx skills add omar-A-hassan/medsci-agent

Descargar Skill Abrir repositorio

Autor: omar-A-hassan
estrellas: 18
Actualizado: 20 feb 2026
Ocupación

En esta página

01RDKit — Cheminformatics

CN1C=NC2=C1C(=O)N(C(=O)N2C)C — Caffeine

Drug-Likeness Rules

Lipinski's Rule of Five: MW≤500, LogP≤5, HBD≤5, HBA≤10 (≤1 violation)
Veber: RotBonds≤10, TPSA≤140
Lead-like: MW 250-350, LogP -1 to 3, RotBonds≤7

Similarity Interpretation

Tanimoto > 0.85 — Very similar, likely same scaffold
Tanimoto 0.7-0.85 — Similar, may share target activity
Tanimoto 0.4-0.7 — Moderate, may share pharmacophore features
Tanimoto < 0.4 — Dissimilar

02

When to Use

03Available Tools

04SMILES Reference

05Drug-Likeness Rules

06Similarity Interpretation

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