Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
☆15Oct 4, 2021Updated 5 years ago
Alternatives and similar repositories for pySiRC
Users that are interested in pySiRC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.☆29Feb 8, 2024Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆15Updated this week
- Delta^2 ML model that takes GFN2-xTB level geometries and energies to provide DFT and G4-level energy prediction.☆12Jun 30, 2023Updated 3 years ago
- This repo contains the code for the paper "Data-driven discovery of multiscale chemical reactions governed by the law of mass action"☆10Mar 2, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Generic coupler for using operators splitting approaches in reactive transport modeling☆11Apr 3, 2018Updated 8 years ago
- Python code for chemical engineering : master classes and research☆12May 20, 2026Updated 5 months ago
- ☆14Jul 6, 2023Updated 3 years ago
- Plug-flow reactor implemented with Cantera☆10Oct 15, 2026Updated 3 weeks ago
- A collection of transformer-based models and developmental scripts presented in the publication "Transformers enable accurate prediction …☆19Oct 3, 2025Updated last year
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆36Updated this week
- Equilibrium and partial equilibrium vessel depressurisation☆14May 21, 2026Updated 5 months ago
- Foundations of Strategic Business Analytics - ESSEC Business school via Coursera.org☆18May 3, 2016Updated 10 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆24Oct 26, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Sila Python SDK (beta)☆11Jan 10, 2026Updated 9 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web…☆22Oct 19, 2026Updated 2 weeks ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆25Apr 6, 2024Updated 2 years ago
- The Tandem Tool (T3) for automated chemical kinetic model development☆15Oct 30, 2026Updated last week
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 8 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆35Mar 4, 2021Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- MOlecule fRagmenTAtion fRamework☆37Updated this week
- ☆15Sep 26, 2024Updated 2 years ago
- Open source sigma profile generator.☆15Oct 9, 2026Updated 3 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Nov 7, 2023Updated 2 years ago
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Jun 17, 2024Updated 2 years ago
- 彩虹塔,模仿一款堆方块小游戏☆10Jun 20, 2018Updated 8 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆18Nov 20, 2025Updated 11 months ago
- Simple process engineering calculation with Python☆23Jul 30, 2020Updated 6 years ago
- Clone of ChemoPy package with depracation errors fixed.☆10Aug 18, 2018Updated 8 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A Debian-based Linux distribution for hands-on learning of Linux, containers, and Kubernetes, featuring a Portuguese-language educational…☆27Oct 28, 2026Updated last week
- ☆15Jan 21, 2025Updated last year
- (ARCHIVED - use IDAES/examples) Example Python code, Jupyter Notebooks, and other files for the IDAES PSE☆19Apr 6, 2023Updated 3 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆34Apr 9, 2025Updated last year
- ☆14May 9, 2024Updated 2 years ago
- PaDEL ws descriptors engine☆14Jul 3, 2018Updated 8 years ago