Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/
☆23Jul 24, 2018Updated 8 years ago
Alternatives and similar repositories for rdkit-orig
Users that are interested in rdkit-orig are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆37Mar 31, 2023Updated 3 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- ☆25Oct 14, 2020Updated 5 years ago
- ☆68Jul 28, 2020Updated 6 years ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆21Oct 19, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆10Dec 4, 2021Updated 4 years ago
- ☆14Sep 4, 2021Updated 5 years ago
- notebook repository☆12Jan 17, 2022Updated 4 years ago
- ☆11Aug 3, 2023Updated 3 years ago
- A package to draw custom heatmaps on molecular depictions of RDKit☆13Mar 31, 2022Updated 4 years ago
- ☆23May 8, 2019Updated 7 years ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- ☆14May 15, 2024Updated 2 years ago
- Deep Learning Library for R☆12May 6, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Accurate ADMET Prediction with XGBoost☆43Mar 25, 2023Updated 3 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- Solver for pseudo-2D model of Li-ion battery based on Finite difference Method. Incorporation of JAX for the nonlinear solver.☆14Nov 19, 2020Updated 5 years ago
- Testing the performance of different tensor network architectures on MNIST classification tasks.☆11Jun 1, 2020Updated 6 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆21Oct 19, 2022Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆307Jan 22, 2025Updated last year
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆16Oct 31, 2014Updated 11 years ago
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 7 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- This is a biweekly mini-project series.☆13Jul 7, 2021Updated 5 years ago
- This repository contains all of the code for reproducing the work found in our inital manuscript on nonlinear EIS (NLEIS) for lithium-ion…☆12Apr 1, 2020Updated 6 years ago
- ☆37Jul 18, 2025Updated last year
- ☆20Jan 31, 2021Updated 5 years ago
- hybrid classical-quantum transfer learning for cardiomegaly detection on chest x-rays☆12Jul 12, 2023Updated 3 years ago
- Quantum-Wise VNL Application for Perovskite Building and Machine Learning☆12May 14, 2020Updated 6 years ago
- biostat final exam data and code☆10Jun 12, 2020Updated 6 years ago
- 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.
- Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions☆15Mar 12, 2026Updated 6 months ago
- The repository contains implementations of examples provided in the literature on energy minimization based approach to Physics Informed …☆11Apr 8, 2020Updated 6 years ago
- Public repository for ChemDraw Add-ins☆29Jun 5, 2026Updated 3 months ago
- ☆20Jun 26, 2023Updated 3 years ago
- Simple Hartree-Fock codes in Python, C++, fortran☆15Mar 3, 2018Updated 8 years ago
- A DDG benchmark capture containing the benchmark dataset and benchmarked protocol captures.☆19Jan 31, 2016Updated 10 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 4 years ago