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RDKit Chemistry Toolkit: Molecule Images, Properties & Search

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Give molecules as SMILES, InChI or names (caffeine, IUPAC, read offline): get molecular weight, logP, TPSA, Lipinski and other drug-likeness rules, PAINS alerts, 2D images, 3D structures (SDF), fingerprints, similarity and substructure search. Built on RDKit, for chemists and AI agents.

Pricing

Pay per event

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0.0

(0)

Developer

Jumble Mog

Actor stats

Bookmarked

Total users

Monthly active users

6 days ago

Last modified

Categories

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Automation

Security

You can access the RDKit Chemistry Toolkit: Molecule Images, Properties & Search programmatically from your own applications by using the Apify API. You can also choose the language preference from below. To use the Apify API, you’ll need an Apify account and your API token, found in API & Integrations in Apify Console.

Python

JavaScript

CLI

OpenAPI

HTTP

MCP

1from apify_client import ApifyClient
2
3# Initialize the ApifyClient with your Apify API token
4# Replace '<YOUR_API_TOKEN>' with your token.
5client = ApifyClient("<YOUR_API_TOKEN>")
6
7# Prepare the Actor input
8run_input = { "molecules": [
9        "aspirin",
10        "caffeine",
11        "CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O",
12    ] }
13
14# Run the Actor and wait for it to finish
15run = client.actor("jumblemog/rdkit-chemistry-toolkit").call(run_input=run_input)
16
17# Fetch and print Actor results from the run's dataset (if there are any)
18print(f"💾 Check your data here: https://console.apify.com/storage/datasets/{run.default_dataset_id}")
19for item in client.dataset(run.default_dataset_id).iterate_items():
20    print(item)
21
22# 📚 Want to learn more 📖? Go to → https://docs.apify.com/api/client/python/docs/quick-start

RDKit API: SMILES to Image, Molecular Weight, LogP, Lipinski API in Python

The Apify API client for Python is the official library that allows you to use RDKit Chemistry Toolkit: Molecule Images, Properties & Search API in Python, providing convenience functions and automatic retries on errors.

Install the apify-client

$pip install apify-client

Other API clients include:

RDKit Chemistry Toolkit: Molecule Images, Properties & Search API in JavaScript

RDKit Chemistry Toolkit: Molecule Images, Properties & Search API through CLI

RDKit Chemistry Toolkit: Molecule Images, Properties & Search OpenAPI definition

RDKit Chemistry Toolkit: Molecule Images, Properties & Search API

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