baoilleach

deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

partialsmiles

A validating SMILES parser, with support for incomplete SMILES

nocharge

Attempt to neutralize all atoms with +1 or -1 charge in a molecule

QM-Tutorial

A tutorial on Quantum Mechanics, using GAMESS, MacMolPlt and Avogadro.

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

PyRx-docking-tutorial

Notes on PyRx's docking tutorial

smartersmarts-py

Smarter SMARTS implemented in Python

dc-smiles

Parse SMILES using dc

smartersmarts-js

Smarter SMARTS implemented in JavaScript

enhancement-proposals

Enhancement proposals for Open Babel and API

avogadro.cc

The Avogadro website

baoilleach.github.io

My own random stuff

bsort

Extremely fast inplace radix sort

cclib

Parsers and algorithms for computational chemistry logfiles

cdk

The Chemistry Development Kit

conferences

Conference notes

documentation

Sphinx-based documentation for the Open Babel project

dstools

Tools for improving data science pipeline

git

Git Source Code Mirror - This is a publish-only repository and all pull requests are ignored. Please follow Documentation/SubmittingPatches procedure for any of your improvements.

IUPAC_SMILES_plus

IUPAC SMILES+ Specification

Mastodon-Cheminformaticians

Most simple DIY webapp to bulk follow cheminformatics accounts on Mastodon. By Daniel Probst forked from David Adler, Thomas Haase & Hendrik Erz.

molhash

Create molecular hashes

rasmoljs

Cross-compile RASMOL to JavaScript with emscripten

similaritybenchmark

Structural similarity benchmark

smilesreading

SMILES reading benchmark

UGM_2020

Materials from the (virtual) 2020 RDKit UGM

UGM_2023

Materials from the 2023 RDKit UGM

ValidationSuite

Webel-tutorial

Questions for Webel tutorial

zotero_translators

My edits of Zotero translators