What kind of input does RDKit accept?

RDKit accepts standard chemical identifiers as input, including SMILES (Simplified Molecular Input Line Entry System) strings and InChI (International Chemical Identifier) strings, with automatic format detection.

Can I customize the 3D molecular visualization?

Yes, the interactive 3D molecular viewer offers extensive customization. You can choose from various rendering styles (ball & stick, stick, sphere), display VDW surfaces, toggle atom labels, and perform measurements like distance, angle, and dihedral.

What output formats does RDKit provide?

RDKit outputs 3D MolBlock data, direct download links for generated MolBlock (.mol) and SDF (.sdf) files, a link to an interactive 3D visualization page, and essential molecular information including canonical SMILES, InChI, formula, and exact mass.

RDKit

Name: RDKit
Author: milsonson

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Generate 3D molecular structures and interactive visualizations from chemical identifiers like SMILES or InChI.

This service leverages Python, FastMCP, and RDKit to provide a robust solution for handling molecular structures. Users can input SMILES or InChI strings and receive 3D MolBlock data, along with links to an interactive 3D visualization viewer, and direct download links for MolBlock and SDF files. The service also returns essential molecular information such as formula, exact mass, and canonical SMILES, and the viewer offers a range of interactive controls for display style, surface rendering, labeling, and precise measurements.

主要功能

01Generates 3D MolBlock data from SMILES or InChI input.

02Provides interactive 3D molecular visualization with customizable rendering styles.

03Offers direct download links for generated MolBlock and SDF files.

04Returns comprehensive molecular information including formula, exact mass, and canonical SMILES.

05Includes interactive viewer controls for VDW surface display, atom labels, and distance/angle/dihedral measurements.

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使用案例

01Integrating 3D molecular structure generation and interactive visualization into AI agents or other applications.

02Serving 3D molecular models and interactive viewers via a web API for cheminformatics platforms.

03Providing a backend service for chemical information processing and display in research or educational tools.