Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
☆26Sep 23, 2025Updated 11 months ago
Alternatives and similar repositories for fragmentation_algorithm
Users that are interested in fragmentation_algorithm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆57Sep 3, 2024Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆25Oct 12, 2022Updated 3 years ago
- ☆26Jun 9, 2026Updated 2 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 7 years ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆36Jul 1, 2026Updated last month
- 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.
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆26Jan 21, 2026Updated 7 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆48Aug 21, 2026Updated last week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆20Dec 18, 2023Updated 2 years ago
- A machine-learning excess Gibbs energy model that enables the prediction of phase equilibria (VLE and LLE) in multi-component mixtures.☆16May 7, 2026Updated 3 months ago
- ☆118Apr 24, 2026Updated 4 months ago
- FeOs - A Framework for Equations of State and Classical Density Functional Theory☆194Updated this week
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- 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.
- ☆10Mar 31, 2023Updated 3 years ago
- BigSMILES☆11Jun 16, 2024Updated 2 years ago
- VAE for generating valid SMILES molecules☆15Oct 1, 2021Updated 4 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆18Mar 14, 2025Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated 2 years ago
- A Benchmark Implementation of COSMO-SAC☆89Jul 3, 2026Updated last month
- Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web…☆22Updated this week
- ☆13Jun 9, 2021Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Pytherm: An open-source scientific tool for thermodynamic modeling☆23Feb 12, 2026Updated 6 months ago
- Quantori Python SDK for PerkinElmer Signals Notebook☆13Feb 23, 2023Updated 3 years ago
- ☆46Dec 10, 2025Updated 8 months ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 8 years ago
- ☆34Mar 11, 2023Updated 3 years ago
- OSCAR (Open Source Chemistry Analysis Routines) is an open source extensible system for the automated annotation of chemistry in scientif…☆41Aug 13, 2026Updated 2 weeks ago
- Bioinformatics stuff☆13Jun 3, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Message Passing Neural Networks for Molecule Property Prediction☆51Oct 12, 2022Updated 3 years ago
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 4 years ago
- Python code and jupyter notebooks to accompany the manuscript "Deep learning models for lipid-nanoparticle-based drug delivery"☆14Jul 28, 2020Updated 6 years ago
- A highly efficient, flexible, and accurate implementation of thermodynamic EOS powered by automatic differentiation☆85Aug 9, 2026Updated 3 weeks ago
- Visualize atom and non-atom attributions and SMILES strings☆50Jun 20, 2026Updated 2 months ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- fastsolv python package, website, and paper code☆52Aug 27, 2025Updated last year