jyarger

jyarger's Stars

• bigboivan/Acoustic-Levitator-Project

  This is the project I did for the Navrotsky lab with fellow undergrad Nicholas To at ASU under the guidance of Assistant Professor Sergey Ushakov. The device is called an Acoustic Levitator which uses numerous ultrasonic speakers or transducers aligned across two arrays to produce enough physical force to levitate a sample. The device was modeled mostly on the TinyLev design created by Asier Marzo, Adrian Barnes, and Bruce W. Drinkwater. The material developed by others that was used directly or for inspiration is credited.

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• OpenChemistry/mongochem

  Qt MongoDB desktop cheminformatics application - this project is no longer active

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• OpenVnmrJ/OpenVnmrJ

  OpenVnmrJ. Build tools and instructions are at ovjTools.

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• mattfenwick/NMRPyStar

  A Python library for parsing NMR-Star files

  Language:Python93

• kfritzsc/NMRPyStar

  A Python library for parsing NMR-Star files

  Language:Python1

• kfritzsc/pluq

  Python tools for analyzing the PACSY NMR chemical shift database and assigning protein chemical shifts

  Language:Python75

• kzfm/pygamess

  GAMESS wrapper for Python

  Language:Python4312

• tommason14/autochem

  Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.

  Language:Python218

• Cavenfish/autogamess

  This is a python module for automating Raman calculations using GAMESS(us).

  Language:Python98

• radi0sus/raman_tl

  Baseline correction, smoothing, processing and plotting of Raman spectra

  Language:Python215

• radi0sus/cifpal

  Tables with selected bond lengths and angles from CIF (Crystallographic Information File)

  Language:Python11

• radi0sus/orca_uv

  Plots absorption spectra from from ORCA output files

  Language:Python176

• radi0sus/orca_ir

  Plots IR spectra from from ORCA output files

  Language:Python142

• KimGroup/XTEC

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• goatpig/BitcoinArmory

  Python-Based Bitcoin Software

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• iurisegtovich/PyTherm-applied-thermodynamics

  Educational ipython source code for applied thermodynamics.

  Language:Jupyter Notebook7228

• tsudalab/NMR-TS

  Molecule identifier from NMR spectrum using de novo molecule generator

  Language:Python96

• leonardo-chiappisi/pyDSC

  Set of python scripts for the correction of DSC data.

  Language:Python198

• MooersLab/colabpymolpysnips

  Library of PyMOL Python snippets for Google Colab.

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• rdkit/rdkit

  The official sources for the RDKit library

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• hjkgrp/molSimplify

  molSimplify code

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• seokhokang/nmr_mpnn_pytorch

  Neural Message Passing for NMR Chemical Shift Prediction

  Language:Python115

• jvansan/nmrshiftdb_predictors_app

  Language:Python81

• seokhokang/molecule_search_nmr

  Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule

  Language:Python42

• patonlab/CASCADE

  CAlculation of NMR Chemical Shifts using Deep LEarning

  Language:JavaScript5817

• Global-Chem/global-chem

  A Knowledge Graph of Common Chemical Names to their Molecular Definition

  Language:Jupyter Notebook15621

• tsuboshun/LearnEntropy

  This code estimates the entropy production rate by machine learning of trajectory data. The method is based on the thermodynamic uncertainty relation.

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• drivendataorg/cookiecutter-data-science

  A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.

  Language:Python8.4k2.5k

• miguelarbesu/nmrplot

  A python tool for plotting NMR spectra

  Language:Jupyter Notebook41

• deepanshs/mrsimulator

  A fast solid-state NMR spectrum simulation and analysis library.

  Language:Python3613