Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
☆14Oct 4, 2021Updated 4 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:
- ☆14Jul 6, 2023Updated 3 years ago
- A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.☆27Feb 8, 2024Updated 2 years ago
- Python code for chemical engineering : master classes and research☆12May 20, 2026Updated 2 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 8 months ago
- Sila Python SDK (beta)☆11Jan 10, 2026Updated 6 months 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.
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 7 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Nov 7, 2023Updated 2 years ago
- Simple process engineering calculation with Python☆23Jul 30, 2020Updated 5 years ago
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆25Jun 17, 2024Updated 2 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- (ARCHIVED - use IDAES/examples) Example Python code, Jupyter Notebooks, and other files for the IDAES PSE☆19Apr 6, 2023Updated 3 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- ☆14May 9, 2024Updated 2 years ago
- ☆15Jan 21, 2025Updated last year
- ☆14Apr 12, 2026Updated 3 months ago
- PaDEL ws descriptors engine☆14Jul 3, 2018Updated 8 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆80Mar 16, 2026Updated 4 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆32Apr 9, 2025Updated last year
- This is the 25 + 1 year anniversary version of the 1995 Rachford-Rice contest. Can you solve the Rachford-Rice problem for all these case…☆20Apr 5, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Julia's HPC command for automatic feature/model selection using all-subset-regression approaches☆18Feb 11, 2025Updated last year
- ☆10Feb 3, 2025Updated last year
- A collection of transformer-based models and developmental scripts presented in the publication "Transformers enable accurate prediction …☆18Oct 3, 2025Updated 9 months ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- An implementation of Delaney's ESOL method using the RDKit☆64Sep 6, 2018Updated 7 years ago
- ET-Tox☆13Oct 4, 2024Updated last year
- ☆23May 5, 2023Updated 3 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- Systems Programming UIUC FA 2016☆13Feb 24, 2017Updated 9 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.
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- Binder repo for chemometrics exercises☆12Mar 23, 2026Updated 4 months ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- Pure python package for electrolyte equilibrium calculation☆33Mar 20, 2025Updated last year
- ☆13Nov 26, 2024Updated last year
- Open-source implementation of the IK-CAPE thermodynamic equation set for chemical process simulation☆24Dec 3, 2020Updated 5 years ago
- Mordred port in cpp☆57Feb 27, 2025Updated last year