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samplemod

Sample module for Python-Guide.org.

scfnn

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

schnorb

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

scientific-python-lectures

Lectures on scientific computing with python, as IPython notebooks.

scikit-spectra

Python pandas-based toolkit for explorative spectroscopy, in particular UVVis spectroscopic data.

scripts_compchem

Scripts developed for making the day a bit more efficient.

sgdml

Reference implementation of the Symmetric Gradient Domain Machine Learning model

simplerspec

R package that streamlines spectral data processing and modeling for spectroscopy applications

simply

Kinetic Monte Carlo simulator for polymerization reactions

sire

Sire Molecular Simulations Framework

smilite

A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database

snap

Repository for SNAP model development

spc

Module for reading, exploring and converting *.spc spectroscopic binary data in Python.

spectralmachine

Machine learning software for rapid analysis of scientific spectra.

starnet

Stellar spectra features with machine learning

steps

Public release repository for STochastic Engine of Pathway Simulation (STEPS)

stock-selection-a-framework

This project demonstrates how to apply machine learning algorithms to distinguish "good" stocks from the "bad" stocks.

stockprediction

Data and code of my Medium story on stock prediction with TensorFlow

stockpriceprediction

Stock Price Prediction using Machine Learning Techniques

stockrecommendsystem

An intelligent recommender system for stock analyzing, predicting and trading

structure_factor_fft

This code computes structure factors using the PME approach. Either the electron density structure factor can be computed for X-ray scattering (uses form factors), or the total charge density can be computed (uses input force field charges) to evaluate sum rules

styleguide

Style guides for Google-originated open-source projects

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

take_elementary_step

tamkin

TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

tensorflow

An Open Source Machine Learning Framework for Everyone

tensormol

Tensorflow + Molecules = TensorMol

tetr_lev00_chimera_plugin

A UCSF Chimera plugin for Tetr - a pre-processing tool for DFT codes such as CP2K