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ai4chem_course

copy of EPFL CH-457 "AI for chemistry"

aidd_rdkit_tutorial_2021

Materials from the Intro to the RDKit tutorial at AIDD 2021

asciimol

Curses based ASCII molecule viewer for linux terminals.

bodr

Blue Obelisk Data Repository - your one stop place of element and isotope data.

cex

Archive of Dave Weininger's CEX (Chemical EXchange)

csn_tutorial

Jupyter Notebook Tutorials for Creating Chemical Space Networks

dissecting_hype

Code to accompany my blog post "Dissecting the Hype With Cheminformatics"

edirectcookbook

ertlfunctionalgroupsfinder

ErtlFunctionalGroupsFinder for CDK

hello-world

Learning the workflow

inchi-ma

InChI Metal Architecture Proof of Concept

jupyter-book

Create beautiful, publication-quality books and documents from computational content.

lillymol

LillyMol Public Code

lillymol_6_cmake

Fork of the official LillyMol, but builds on Ubuntu systems with cmake.

markup_demo

Materials for demonstrating Markdown and reStructuredText basics

matlab-cheminformatics

A collection of MATLAB live scripts useful for compiling chemical data and literature.

matlab-novice-inflammation

Programming with MATLAB

molhash

Create molecular hashes

mychembl

Resources used to create the myChEMBL virtual machine

opensmarts

Open Standard for the SMARTS chemical query language (Extends OpenSMILES)

opensmiles

The OpenSMILES specification

partialsmiles

A validating SMILES parser, with support for incomplete SMILES

pubchempy

Python wrapper for the PubChem PUG REST API.

py4chemoinformatics

Python for chemoinformatics

python-novice-gapminder

Plotting and Programming in Python

pythondatasciencehandbook

Python Data Science Handbook: full text in Jupyter Notebooks

rdkit

vfscalfani copy_The official sources for the RDKit library

rdkit-tutorials

Tutorials to learn how to work with the RDKit

rdkit_bib

rdkit bibliography - references from the code and docs.

rdkit_bookmarks

A place for saving some random RDKit code.