Primitives for reading and writing the SMILES language in Rust.
☆27Sep 9, 2022Updated 3 years ago
Alternatives and similar repositories for purr
Users that are interested in purr are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reference implementation for the Balsa molecular line notation.☆21Apr 18, 2024Updated 2 years ago
- A cheminformatics toolkit for Rust.☆76Jun 12, 2021Updated 5 years ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 4 years ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 4 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.
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆19Aug 24, 2025Updated 11 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Simple PoC to issue JSON Web Tokens (JWTs) with a canister on the Internet Computer.☆12Sep 10, 2022Updated 3 years ago
- Code for the article "Benchmarking Pretrained Molecular Embedding Models For Molecular Representation Learning" https://arxiv.org/abs/250…☆18Sep 7, 2025Updated 11 months ago
- Rust bindings to chemfiles☆17Mar 9, 2026Updated 5 months ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Modular computation tool chain library☆23Jul 30, 2026Updated 2 weeks ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 5 years ago
- 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.
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Mar 6, 2026Updated 5 months ago
- notes, config, tools, etc. for kicking the tires on cockroachdb☆11Apr 8, 2025Updated last year
- Tutorials and additional documentation for the WESTPA suite☆16Oct 20, 2025Updated 9 months ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- ☆15Dec 1, 2016Updated 9 years ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 4 years ago
- Traversals in Rust☆21Oct 10, 2016Updated 9 years ago
- 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.
- protein utilities in Rust☆34Jul 19, 2026Updated 3 weeks ago
- a yahtzee bot written in Nim☆17Feb 12, 2023Updated 3 years ago
- Classical Graph Algos in Nim☆18Sep 9, 2025Updated 11 months ago
- VDJ Clonotyping & Analysis Tools☆50Mar 7, 2025Updated last year
- Library and command-line tool to gather stats on typeshed packages☆14Updated this week
- Enforce Rust documentation correctness☆14Dec 1, 2022Updated 3 years ago
- Internet Computer Mini Terminal☆21Dec 27, 2022Updated 3 years ago
- H2O Open Source Kubernetes operator and a command-line tool to ease deployment (and undeployment) of H2O open-source machine learning pla…☆25Oct 24, 2024Updated last year
- A fast and simple command line argument parser for Nim☆17Jul 6, 2026Updated last month
- 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.
- Easy opaque typedef for Rust programming language.☆13Aug 22, 2019Updated 6 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Yeat another WASM benchmark (WASI) - http://wabench.com:8080☆11Jan 7, 2023Updated 3 years ago
- ☆16May 11, 2016Updated 10 years ago
- Automatically exported from code.google.com/p/windbgshark☆11Jul 1, 2015Updated 11 years ago
- Dimensionful types for Nim.☆20Aug 7, 2018Updated 8 years ago