Noel O'Boyle's repositories
UGM_2023
Materials from the 2023 RDKit UGM
smartersmarts-js
Smarter SMARTS implemented in JavaScript
smartersmarts-py
Smarter SMARTS implemented in Python
Mastodon-Cheminformaticians
Most simple DIY webapp to bulk follow cheminformatics accounts on Mastodon. By Daniel Probst forked from David Adler, Thomas Haase & Hendrik Erz.
partialsmiles
A validating SMILES parser, with support for incomplete SMILES
deepsmiles
DeepSMILES - A variant of SMILES for use in machine-learning
baoilleach.github.io
My own random stuff
UGM_2020
Materials from the (virtual) 2020 RDKit UGM
QM-Tutorial
A tutorial on Quantum Mechanics, using GAMESS, MacMolPlt and Avogadro.
Webel-tutorial
Questions for Webel tutorial
PyRx-docking-tutorial
Notes on PyRx's docking tutorial
zotero_translators
My edits of Zotero translators
documentation
Sphinx-based documentation for the Open Babel project
bsort
Extremely fast inplace radix sort
dstools
Tools for improving data science pipeline
rasmoljs
Cross-compile RASMOL to JavaScript with emscripten
IUPAC_SMILES_plus
IUPAC SMILES+ Specification
molhash
Create molecular hashes
conferences
Conference notes
enhancement-proposals
Enhancement proposals for Open Babel and API
smilesreading
SMILES reading benchmark
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.
avogadro.cc
The Avogadro website
cclib
Parsers and algorithms for computational chemistry logfiles
similaritybenchmark
Structural similarity benchmark
cdk
The Chemistry Development Kit