Best Open Source Python Chemistry Software

Python Chemistry Software

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Browse free open source Python Chemistry Software and projects below. Use the toggles on the left to filter open source Python Chemistry Software by OS, license, language, programming language, and project status.

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Lightspeed golf course management software
Lightspeed Golf is all-in-one golf course management software to help courses simplify operations, drive revenue and deliver amazing golf experiences.

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1

ChemCrow

Chemcrow

ChemCrow is an AI-powered framework designed to assist in chemical research and discovery. It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development.

Downloads: 6 This Week

Last Update: 2025-02-25
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2

PoseidonQ - AI/ML Based QSAR Modeling

ML based QSAR Modelling And Translation of Model to Deployable WebApps

- This Software was made with an intention to make QSAR building more efficient and reproducible. - Published in ACS, Journal of Chemical Information and Modeling . Link : https://pubs.acs.org/doi/10.1021/acs.jcim.4c02372 - Simple to use and no compromise on essential features necessary to make reliable QSAR models. - From Generating Reliable ML Based QSAR Models to Developing Your Own QSAR WebApp. For any feedback or queries, contact kabeermuzammil614@gmail.com - Available on Windows and Linux -If You are Facing Issues in Deployment to Streamlit, Try 'requirements.txt' in the Github repo or The Files Deposited Here.

Downloads: 8 This Week

Last Update: 2025-11-29
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3

CRP - Chemical Reaction Prediction

Predicting Organic Reactions using Neural Networks.

The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces).

Downloads: 1 This Week

Last Update: 2018-11-07
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4

GNNePCSAFT

Smart Thermodynamic Modeling with Graph Neural Networks

Our project harnesses the power of Graph Neural Network (GNN) to estimate pure-component parameters of the state-of-the-art Equation of State, PC-SAFT. We aim to empower users to leverage this robust equation without the need for prior experimental data, revolutionizing the calculation of thermodynamic properties and enhancing process simulations. FeOS is used for the PC-SAFT calculations. The estimated parameters can be used in DWSIM and Aspen HYSYS process simulators.

Downloads: 0 This Week

Last Update: 2025-09-27
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