scientific-cheminformatics

What problem does it solve?

Enables automated molecular descriptor calculation, fingerprint generation, and drug-likeness assessment from SMILES to support cheminformatics workflows.

Core Features & Use Cases

• Molecular Descriptors: compute properties such as MW, LogP, TPSA, HBA/HBD, Rotatable Bonds, and QED.
• Fingerprints & Similarity: generate Morgan fingerprints and compute Tanimoto similarities for SAR analysis and library clustering.
• Structure Alerts & Lipinski: detect toxicophores and evaluate Lipinski Rule of Five for drug-likeness.
• Use Case: SAR exploration across small-molecule libraries to prioritize candidates for synthesis.

Quick Start

Provide a list of SMILES strings to compute descriptors, fingerprints, and Lipinski checks for SAR-ready data.