RDKit related blog posts, notebooks, and data.

Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series

Yet Another extended Hueckel Molecular Orbital Package

Repository for the SCS Spring School on Digital Chemistry

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Materials from the Intro to the RDKit tutorial at AIDD 2021

The official sources for the RDKit library

RDKit blog

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notebooks and data for my presentation at PyPharma2019

A short publication describing the RDKit

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RDKit-based chemistry support for intake

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TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Tutorials to learn how to work with the RDKit

temporary, for testing and development

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A cross-platform chemical structure rendering desktop app.

A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.

material for AICHEM/AIDD 2024

Materials from the 2023 RDKit UGM

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A cheminformatic SQLite database extension.

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Electron app for viewing molecules

A conda-smithy repository for rdkit.

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scripts I use for rdkit maintenance

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maestro file parser

This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring. Included is a sample RDKit application whereby any two SDF-format chemicals are read in and aligned.

Various small tools for dealing with our gpx files

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

Schrodinger-developed 2D Coordinate Generation

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Updated version of Silicos-it's shape-based alignment tool

ChEMBL database structure pipelines

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Simple package for fast molecular similarity searches

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OSS-Fuzz - continuous fuzzing of open source software.

Conda build recipe for the rdkit

simple example scripts for using python in KNIME Analytics platform

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Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

Intake is a lightweight package for finding, investigating, loading and disseminating data.

JS wrappers around parts of the RDKit

A basic Cuda/Thrust implementation of fingerprint similarity searching

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Working Repository of Files Related to Open Source Malaria Series 4, Paper 1

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Scripts Swisstopo GPS WGS84 <-> LV03 (CH1903)

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A simple program for viewing 2D pictures of chemical structures and matching SMARTS patterns against them.

Lucene Chemical Index based on RDKit functionality.

RDKit and OSRA in the Bottle on Tornado