ghutchis

User data from Github https://github.com/ghutchis

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University of Pittsburgh, Department of Chemistry

Pittsburgh, PA, USA

https://hutchisonlab.org/

Organizations

Avogadro

LangmuirSim

openbabel

OpenChemistry

Geoff Hutchison's repositories

chem1000

Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh

Language:Jupyter NotebookNOASSERTION26 70

boptimol

Bayesian geometry optimization experiments

Language:Jupyter NotebookBSD-3-Clause5 30

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++BSD-3-Clause4 30

conformer-scoring

Data and scripts relevant to an evaluation of force field methods for conformer scoring

Language:PythonMIT4 3 2

bouquet

Bayesian optimization for ground state conformers

Language:PythonMIT3 1 10

avogadro-rdkit

Avogadro2 scripts using RDKit

Language:PythonBSD-3-Clause2 20

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++BSD-3-Clause2 20

avogadro-genice

Avogadro script to run GenIce2

Language:PythonBSD-3-Clause1 20

chemcoord

A python module for manipulating cartesian and internal coordinates.

Language:PythonLGPL-3.01 10

ghutchis

Personal README

1 20

openbabel

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

Language:C++GPL-2.01 30

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:ShellNOASSERTION010

auto3d-feedstock

A conda-smithy repository for auto3d.

BSD-3-Clause000

avogadro-mattersim

Avogadro energy calculator using the MatterSim ML potential

Language:PythonBSD-3-Clause000

cclib

Parsers and algorithms for computational chemistry logfiles

Language:PythonLGPL-2.1020

chemicaljson

Development of the Chemical JSON data representation

010

conda-forge-pinning-feedstock

A conda-smithy repository for conda-forge-pinning.

BSD-3-Clause010

GB_GA

Graph-based genetic algorithm

Language:PythonMIT010

good-first-issue

Make your first open-source contribution.

Language:JavaScriptMIT010

homebrew-cask

A CLI workflow for the administration of Mac applications distributed as binaries

Language:RubyBSD-2-Clause020

lightweight-registration

Example of quantum chemical registration using RDKit and cclib

Language:PythonMIT010

molequeue

Desktop integration of high performance computing resources

Language:C++BSD-3-Clause010

nanocar-avogadro

Nanocar builder Avogadro 2 plug-in

Language:PythonBSD-3-Clause010

openchemistry

Supermodule containing submodules and external project to build all components

Language:CMakeBSD-3-Clause020

orbkit

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

Language:PythonLGPL-3.0010

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

Language:PythonBSD-3-Clause010

tinycolormap

A header-only, single-file library for colormaps written in C++11

Language:C++MIT010

two.avogadro.cc

Documentation and development website for Avogadro2

Language:PythonBSD-3-Clause010

xtb-feedstock

A conda-smithy repository for xtb.

Language:ShellBSD-3-Clause010

yaehmop-feedstock

A conda-smithy repository for yaehmop.

Language:ShellBSD-3-Clause010