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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.

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Pay per event

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Jumble Mog

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6 days ago

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RDKit API: SMILES to Image, Molecular Weight, LogP, Lipinski API through CLI

The Apify CLI is the official tool that allows you to use RDKit Chemistry Toolkit: Molecule Images, Properties & Search locally, providing convenience functions and automatic retries on errors.

Install Apify CLI

Using installation script (macOS/Linux):

$curl -fsSL https://apify.com/install-cli.sh | bash

Using installation script (Windows):

$irm https://apify.com/install-cli.ps1 | iex

Using Homebrew:

$brew install apify-cli

Using npm:

$npm install -g apify-cli

Other API clients include:

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

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

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

RDKit Chemistry Toolkit: Molecule Images, Properties & Search API

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