ghutchis

Creator and developer of @avogadro @openbabel and @PittQuantumRepository

University of Pittsburgh, Department of ChemistryPittsburgh, PA, USA

Pinned Repositories

avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Language:C++4 3 02
boptimol
Bayesian geometry optimization experiments
Language:Jupyter Notebook5 4 01
chem1000
Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh
Language:Jupyter Notebook21 7 05
ChemLook
A Quick Look plugin for Chemistry files, adapted from QLColorCode
Language:Objective-C7 3 01
chemspotlight
ChemSpotlight is a Spotlight metadata importer plugin for Mac OS X which reads common chemical file formats
Language:Objective-C15 5 01
conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
Language:HTML22 6 14
conformer-scoring
Data and scripts relevant to an evaluation of force field methods for conformer scoring
Language:Python4 3 24
molecular-entropies
Data and analysis scripts for understanding molecular entropies, including conformer flexibility
Language:Jupyter Notebook5 5 210
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Language:C++1k 70 1.9k403
avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Language:C++414 28 460165

ghutchis's Repositories

ghutchis/chem1000
Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh
Language:Jupyter Notebook21 7 05
ghutchis/boptimol
Bayesian geometry optimization experiments
Language:Jupyter Notebook5 4 01
ghutchis/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Language:C++4 3 02
ghutchis/conformer-scoring
Data and scripts relevant to an evaluation of force field methods for conformer scoring
Language:Python4 3 24
ghutchis/bouquet
Bayesian optimization for ground state conformers
Language:Python3 1 101
ghutchis/avogadro-rdkit
Avogadro2 scripts using RDKit
Language:Python2 2 02
ghutchis/avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Language:C++2 2 01
ghutchis/chemcoord
A python module for manipulating cartesian and internal coordinates.
Language:Python1 1 0
ghutchis/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Language:C++1 3 02
ghutchis/appimage.github.io
Given an URL to an AppImage, the GitHub action in this project inspects the AppImage and puts it into a community-maintained catalog
Language:Shell1 0
ghutchis/avogadro-build-ase
Avogadro2 scripts to build materials using ASE
Language:Python2 0
ghutchis/avogadro-genice
Avogadro script to run GenIce2
Language:Python2 0
ghutchis/avogadro-scikit-nano
Avogadro2 plugins using scikit-nano for nanotube / graphene generation
Language:Python2 0
ghutchis/cclib
Parsers and algorithms for computational chemistry logfiles
Language:Python2 0
ghutchis/chemicaljson
Development of the Chemical JSON data representation
1 0
ghutchis/conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
1 0
ghutchis/GB_GA
Graph-based genetic algorithm
Language:Python1 0
ghutchis/ghutchis
Personal README
2 0
ghutchis/good-first-issue
Make your first open-source contribution.
Language:JavaScript1 0
ghutchis/homebrew-cask
A CLI workflow for the administration of Mac applications distributed as binaries
Language:Ruby2 0
ghutchis/lightweight-registration
Example of quantum chemical registration using RDKit and cclib
Language:Python1 0
ghutchis/molequeue
Desktop integration of high performance computing resources
Language:C++1 0
ghutchis/nanocar-avogadro
Nanocar builder Avogadro 2 plug-in
Language:Python1 0
ghutchis/openchemistry
Supermodule containing submodules and external project to build all components
Language:CMake2 0
ghutchis/orbkit
A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
Language:Python1 0
ghutchis/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:Python1 0
ghutchis/tinycolormap
A header-only, single-file library for colormaps written in C++11
Language:C++1 0
ghutchis/two.avogadro.cc
Documentation and development website for Avogadro2
Language:Python1 0
ghutchis/xtb-feedstock
A conda-smithy repository for xtb.
Language:Shell1 0
ghutchis/yaehmop-feedstock
A conda-smithy repository for yaehmop.
Language:Shell1 0