spackman

spackman's Stars

• IvanChernyshov/NistChemPy

  Python API for NIST Chemistry WebBook

  Language:Python235

• Ben-Payton/ben_sci_tools

  This is a repository that holds python code that helps me with science.

  Language:Python22

• ryo-ma/github-profile-trophy

  🏆 Add dynamically generated GitHub Stat Trophies on your readme

  Language:TypeScript5.2k769

• charnley/rmsd

  Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

  Language:Python495114

• conradsz/StructureHyperfineRelations

  Language:MATLAB1

• geoffreyweal/ORCA_Mechanism_Procedure

  This article has been written to help chemists to run mechanistic studies in ORCA

  Language:Shell2

• ChemParse/ChemParse

  ORCA .out, GPAW .txt parser

  Language:Python3

• RagnarB83/ash

  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

  Language:Python5613

• AngelRuizMoreno/Jupyter_Dock

  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

  Language:Jupyter Notebook25567

• pyvisa/pyvisa

  A Python package with bindings to the "Virtual Instrument Software Architecture" VISA library, in order to control measurement devices and test equipment via GPIB, RS232, or USB.

  Language:Python792248

• rdkit/rdkit-tutorials

  Tutorials to learn how to work with the RDKit

  Language:Jupyter Notebook25873

• pamellaccar/gromacs_with_packmol

  A fast and simple Molecular Dynamics tutorial using GROMACS and PACKMOL.

  Language:Makefile34

• ipudu/awesome-molecular-dynamics

  :sunglasses: A curated list of awesome Molecular Dynamics libraries, tools and software.

  10235

• svaksha/Julia.jl

  Curated decibans of Julia programming language.

  Language:Julia1.4k196

• kbknudsen/PyEIS

  PyEIS: A Python-based Electrochemical Impedance Spectroscopy simulator and analyzer

  Language:Jupyter Notebook17160

• yangkky/Machine-learning-for-proteins

  Listing of papers about machine learning for proteins.

  1.5k197

• mrsiegfried/academic-kickstart

  📝 Easily create a beautiful website using Academic, Hugo, and Netlify

  Language:TeX1

• petermattia/Cyclic-Voltammetry-Simulator

  A simple cyclic voltammetry simulator, built as a MATLAB app. Based on Appendix B in Bard & Faulkner.

  118

• kiranvad/pyMECSim

  Python Cyclic Voltammetry Simulator based on MECSim

  Language:Jupyter Notebook177

• tohweizhong/pdf-dump

  A dump of all the data science materials (mostly pdf's) that I have accumulated over the years

  313159

• DrMichaelCornish/LiS-Models

  The models used in published research by Michael Cornish will be made available here. Incorporation with the official PyBaMM library will come at a later date.

  Language:Jupyter Notebook2

• pybamm-team/PyBaMM

  Fast and flexible physics-based battery models in Python

  Language:Python1.1k534

• kitspace/awesome-electronics

  A curated list of awesome resources for Electronic Engineers and hobbyists

  5.9k418

• hsiaoyi0504/awesome-cheminformatics

  A curated list of Cheminformatics libraries and software.

  686114