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aggregator-advisor-example

An example of a simple chemoinformatics-based website using Flask, SQLAlchemy, and RDAlchemy

analysis-scripts

Some simple scripts for analyzing lists of data, both paired & unpaired.

benchmarking_platform

chembl_beaker

RDKit and OSRA in the Bottle on Tornado

chembl_clippy

A cross-platform chemical structure rendering desktop app.

edesigner_core

gpcr-bench

GPCR-Bench provides a high quality GPCR docking benchmarking set: 25 PDB structures covering all NR structures as of January 2015, and active and decoy compounds in the spirit of DUD.

jir322.github.io

John's github site

ncatsfind

Chrome plugin for resolving / rendering chemical structures from names and images.

oicr-zinc

Exported files from ZINC for use in OICR ICGC DCC and Collaboratory

open-data-registry

A registry of publicly available datasets on AWS

osra

OSRA source from http://cactus.nci.nih.gov/osra/

rdalchemy

RDKit integration to SQLAlchemy

rdkit

The official sources for the RDKit library

sea_cli

Command Line Interface for accessing http://sea.bkslab.org

sqlalchemy

Mirror of SQLAlchemy

standardiser

Molecular standardisation tool

synthi

Open-source tool for synthons-based library design.

virtual-fragment-spaces

This repository contains examples to generate virtual chemical spaces from a list of chemical transformations and building blocks