chemical-shifts

There are 7 repositories under chemical-shifts topic.

  • pnnl/isicle

    In silico chemical library engine for high-accuracy chemical property prediction

    Language:Python5892219

  • ianfucci/nightshift

    A python library and command line program for plotting simulated 2D and 3D NMR spectra from assigned chemical shifts from the BMRB

    Language:Python4110

  • chem-gp/fande

    Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference

    Language:Python2101

  • haddocking/fandas

    Repository of the FANDAS code for prediction ssNMR spectra from structure

    Language:Python2690
  • NapShift

    vrettasm/NapShift

    This repository provides a Python implementation of the NapShift program to predict the backbone atoms' chemical shift values, from NMR protein PBD structures, using artificial neural networks.

    Language:Python2200

  • vrettasm/PyCamcoil

    Provides a Python implementation of the camcoil program (originally written in C) to estimate the random coil chemical shift values from a sequence (string) of amino-acids.

    Language:Python0100

  • atfrank/SCAHA

    Structure-Based Chemical Shift Assignment Method

    Language:TeX30