Sep 6, 2025 · © Copyright 2026, Greg Landrum and other RDKit contributors. Created using Sphinx 9.1.0.

Development infrastructure for the RDKit software provided by GitHub and SourceForge. Commercial support and services for the RDKit are available from T5 Informatics GmbH.

RDKit Cookbook ¶ Introduction ¶ What is this? ¶ This document provides example recipes of how to carry out particular tasks using the RDKit functionality from Python. The contents have been …

For the Morgan and RDKit fingerprint types, it’s possible to generate images of the atom environment that defines the bit using the functions rdkit.Chem.Draw.DrawMorganBit() and …

Sep 6, 2025 · Thanks to Gianluca Sforna’s work, binary RPMs for the RDKit are now part of the official Fedora repositories: https://admin.fedoraproject.org/pkgdb/package/rpms/rdkit/

rdkit.VLib.Output module OutputNode OutputNode.next() rdkit.VLib.Supply module SupplyNode SupplyNode.AddParent() SupplyNode.next() SupplyNode.reset() rdkit.VLib.Transform module …

This is the approach taken in the RDKit. Instead of using patterns to match known aromatic systems, the aromaticity perception code in the RDKit uses a set of rules. The rules are relatively straightforward. …

Sep 6, 2025 · If you use RDKit in one of your projects, you can show your support and help us track it by adding our badge. Simply copy the code from one of the markup languages below and paste it in …

分子の修正 ¶ [Modifying molecules] 通常、RDKitに格納された分子は水素原子が喑に扱われています（例えば、分子グラフ構造の中に水素原子は明示的にはあらわれません）。

Sep 6, 2025 · rdkit.rdBase rdkit.RDConfig rdkit.RDLogger rdkit.RDPaths rdkit.RDRandom rdkit.SimDivFilters rdkit.SimDivFilters.rdSimDivPickers rdkit.SimDivFilters.SimilarityPickers …