Pinned Repositories
BioinformaticsPracticals
Practical Introduction to Bioinformatics and Systems Biology with R (mainly)
deepsmiles
DeepSMILES - A variant of SMILES for use in machine-learning
enhancement-proposals
Enhancement proposals for Open Babel and API
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
openbabel-svn-mirror
Updated mirror of OpenBabel SVN repo
partialsmiles
A validating SMILES parser, with support for incomplete SMILES
pharao
Pharmacophore software by Silicos
qmspeedtest
Quantum Chemistry speed test
twirlymol
A minimal molecular viewer written in Javascript
baoilleach's Repositories
baoilleach/deepsmiles
DeepSMILES - A variant of SMILES for use in machine-learning
baoilleach/partialsmiles
A validating SMILES parser, with support for incomplete SMILES
baoilleach/nocharge
Attempt to neutralize all atoms with +1 or -1 charge in a molecule
baoilleach/QM-Tutorial
A tutorial on Quantum Mechanics, using GAMESS, MacMolPlt and Avogadro.
baoilleach/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
baoilleach/PyRx-docking-tutorial
Notes on PyRx's docking tutorial
baoilleach/smartersmarts-py
Smarter SMARTS implemented in Python
baoilleach/dc-smiles
Parse SMILES using dc
baoilleach/smartersmarts-js
Smarter SMARTS implemented in JavaScript
baoilleach/enhancement-proposals
Enhancement proposals for Open Babel and API
baoilleach/avogadro.cc
The Avogadro website
baoilleach/baoilleach.github.io
My own random stuff
baoilleach/bsort
Extremely fast inplace radix sort
baoilleach/cclib
Parsers and algorithms for computational chemistry logfiles
baoilleach/conferences
Conference notes
baoilleach/documentation
Sphinx-based documentation for the Open Babel project
baoilleach/dstools
Tools for improving data science pipeline
baoilleach/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.
baoilleach/IUPAC_SMILES_plus
IUPAC SMILES+ Specification
baoilleach/Mastodon-Cheminformaticians
Most simple DIY webapp to bulk follow cheminformatics accounts on Mastodon. By Daniel Probst forked from David Adler, Thomas Haase & Hendrik Erz.
baoilleach/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
baoilleach/molhash
Create molecular hashes
baoilleach/rasmoljs
Cross-compile RASMOL to JavaScript with emscripten
baoilleach/similaritybenchmark
Structural similarity benchmark
baoilleach/smilesreading
SMILES reading benchmark
baoilleach/UGM_2020
Materials from the (virtual) 2020 RDKit UGM
baoilleach/UGM_2023
Materials from the 2023 RDKit UGM
baoilleach/ValidationSuite
baoilleach/Webel-tutorial
Questions for Webel tutorial
baoilleach/zotero_translators
My edits of Zotero translators