A pragmatic interface to RDKit in R
☆26Sep 14, 2019Updated 6 years ago
Alternatives and similar repositories for RRDKit
Users that are interested in RRDKit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenBabel wrapper package for R☆10Mar 12, 2026Updated 4 months ago
- ☆13Jul 11, 2017Updated 9 years ago
- An R data package for NIH EXPORTER data☆15Mar 8, 2025Updated last year
- ☆12Dec 10, 2020Updated 5 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- R package for simulation of caffeine concentration <doi:10.12793/tcp.2017.25.3.141>. https://asancpt.github.io/caffsim☆10Aug 26, 2020Updated 5 years ago
- Obsolete codebase, please do not use.☆35Jan 3, 2023Updated 3 years ago
- Algorithmic framework for measuring feature importance, outlier detection, model applicability evaluation, and ensemble predictive modeli…☆18Aug 21, 2025Updated 11 months ago
- This project extends R with a mechanism for efficient parallel data access by utilizing C++ shared memory. Large data objects can be acc…☆15May 4, 2026Updated 2 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Shiny Based Population PK/PD Model Simulator☆20Feb 22, 2024Updated 2 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- ☆13Nov 10, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 2 years ago
- ☆10Dec 20, 2023Updated 2 years ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆39Sep 18, 2024Updated last year
- ☆37Nov 26, 2025Updated 7 months ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated last year
- R interface to Chemical Translation Service (CTS)☆17Jul 27, 2024Updated last year
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆24Oct 2, 2024Updated last year
- Python script for processing DrugBank XML to MySQL-ready CSV files☆19Mar 6, 2017Updated 9 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- ☆16May 23, 2026Updated last month
- ☆10Nov 17, 2020Updated 5 years ago
- Penalized least squares estimation using the Orthogonalizing EM (OEM) algorithm☆27Aug 8, 2024Updated last year
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 5 years ago
- Predicting mechanism of action of novelcompounds using compound structure andtranscriptomic signature co-embedding☆14Oct 17, 2023Updated 2 years ago
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Network representation learning on drug-target-side effects-indication graphs for side effect prediction☆13Feb 4, 2020Updated 6 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This is a read-only mirror of the CRAN R package repository. PhViD — PharmacoVigilance Signal Detection☆15May 27, 2022Updated 4 years ago
- Ms2 basEd saMple vectOrization (memo) package☆17Jun 13, 2023Updated 3 years ago
- Findings of EMNLP'22 | Trial2Vec: Zero-Shot Clinical Trial Document Similarity Search using Self-Supervision☆26Apr 11, 2024Updated 2 years ago