OCEAN - Optimized Cross rEActivity estimatioN
☆11Apr 29, 2020Updated 5 years ago
Alternatives and similar repositories for OCEAN
Users that are interested in OCEAN are comparing it to the libraries listed below
Sorting:
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Jun 4, 2025Updated 9 months ago
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆14Oct 7, 2023Updated 2 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 8 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 11 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Quantifiable predictive features define epitope-specific T cell receptor repertoires☆13Dec 8, 2022Updated 3 years ago
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- All the fun and adventure of MHC naming, now in Python☆10Dec 2, 2022Updated 3 years ago
- ☆14Nov 3, 2021Updated 4 years ago
- ☆12Sep 21, 2023Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- Parsing MHC nomenclature in the wild☆18Updated this week
- Calculation of interatomic interactions in molecular structures☆86Mar 5, 2026Updated 2 weeks ago
- Cluster up to millions of peptide sequences on shared sequence motifs.☆13Oct 1, 2018Updated 7 years ago
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 4 years ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- ☆16Apr 10, 2019Updated 6 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- Implementation of "Learning Deep Generative Models"☆12Jun 4, 2019Updated 6 years ago
- Deep Learning package for Python☆25Apr 5, 2018Updated 7 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- Github for files currently published in the IPD-MHC FTP Directory hosted at the European Bioinformatics Institute☆16Jan 8, 2026Updated 2 months ago
- MM/PBSA binding free energy calculation☆22May 31, 2024Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Apr 19, 2021Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 5 months ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆27Nov 1, 2025Updated 4 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- RDKit wrapper☆50Apr 9, 2024Updated last year
- R Shiny web-app for integrated metabolic network analysis☆11Aug 11, 2022Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- Neural networks for amino acid sequences☆22Feb 26, 2018Updated 8 years ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- Trends in scientific publishing delays☆11Aug 20, 2021Updated 4 years ago
- Machine learning framework for predicting the responses of drug combinations in pre-clinical studies, such as those based on cell lines o…☆26Oct 25, 2020Updated 5 years ago