162 Open source projects that are alternatives of or similar to GPS

Bioclipse2 Core.

A Python wrapper for the Chemistry Development Kit (CDK)

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

A FEAture Selection Toolbox for C/C+, Java, and Matlab/Octave.

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

🧪 A comprehensive chemistry library for Python.

Python utilities for Machine Learning competitions

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

Developer Version of the R package CAST: Caret Applications for Spatio-Temporal models

This package can be used for dominance analysis or Shapley Value Regression for finding relative importance of predictors on given dataset. This library can be used for key driver analysis or marginal resource allocation models.

Use advanced feature engineering strategies and select best features from your data set with a single line of code.

The official JavaScript library for MathType, the leading formula editor and equation writer for the web by Wiris

All Relevant Feature Selection

A package to integrate rollout into your Laravel project.

Market Mix Modelling for an eCommerce firm to estimate the impact of various marketing levers on sales

Teaching Utility for Classical Atomistic Simulation.

Python implementation of QBSO-FS : a Reinforcement Learning based Bee Swarm Optimization metaheuristic for Feature Selection problem.

Chemistry, Gamified

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

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

Chemoinformatics toolkit with support for inorganic molecules

DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM. https://doi.org/10.1016/j.cpc.2021.108073

Animation engine for explanatory chemistry videos

Sparse Gaussian Process Potentials

Haskell library containing isotopic masses and relative abundances for elements from Hydrogen to Bismuth and Thorium and Uranium (excluding Technetium and promethium), i.e., all elements with naturally-occurring isotopes.

PyImpetus is a Markov Blanket based feature subset selection algorithm that considers features both separately and together as a group in order to provide not just the best set of features but also the best combination of features

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

A library to interface molecules and machine learning.

Automated reaction pathway search for gas-phase molecules

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

A Python Library for Energy Profile and Abstract Grid(2D/3D) plotting

Library for mass spectrometry projects

periodic-table.io

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

Graph-based molecule modeling toolkit for cheminformatics

Interface package for featurizing atomic structures

Web Interface for ChEMBL @ EMBL-EBI

A standalone rewrite of FrogCraft, an IC2 Addon with theme of chemical industry, starting from scratch.

Versatile Nonlinear Feature Selection Algorithm for High-dimensional Data

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Interactive Periodic Table which I made with React.js and CSS Grid. I was trying to memorize all the elements and thought, hey can I make this peculiar layout with my current CSS skills? I finally did

Build Petri net models compositionally

zoofs is a python library for performing feature selection using a variety of nature-inspired wrapper algorithms. The algorithms range from swarm-intelligence to physics-based to Evolutionary. It's easy to use , flexible and powerful tool to reduce your feature size.

This repository consist of a 50-day program. All the statistics required for the complete understanding of data science will be uploaded in this repository.

Search the best feature subset for you classification mode

Ideas for chemical similarity searches in MongoDB.

A library of free open source icons for science illustrations in biology and chemistry

Python library for feature selection for text features. It has filter method, genetic algorithm and TextFeatureSelectionEnsemble for improving text classification models. Helps improve your machine learning models

Python/R library for feature selection in neural nets. ("Feature selection using Stochastic Gates", ICML 2020)

Mirror of Apache Chemistry OpenCMIS

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

Python script to plot periodic trends as a heat map over the periodic table of elements

Atomic - Periodic Table

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Quantum Package : a programming environment for wave function methods