In silico chemical library engine for high-accuracy chemical property prediction
A python library and command line program for plotting simulated 2D and 3D NMR spectra from assigned chemical shifts from the BMRB
Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference
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.
Repository of the FANDAS code for prediction ssNMR spectra from structure
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.
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