Store your chemical data in a single file!
☆13May 7, 2025Updated last year
Alternatives and similar repositories for atomlite
Users that are interested in atomlite are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular size calculation based on ellipsoid fitting over N conformers☆17Jan 17, 2022Updated 4 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 27, 2024Updated last year
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Sep 29, 2025Updated 11 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24May 18, 2026Updated 3 months ago
- A lightweight, 3D molecular viewer for JavaScript and PureScript applications.☆23Mar 5, 2023Updated 3 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Aug 10, 2026Updated 3 weeks ago
- A fragment-based molecular assembly toolkit☆52Aug 17, 2026Updated 2 weeks ago
- ☆13Aug 14, 2026Updated 2 weeks ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Bayesian optimization for chemistry☆19Mar 20, 2024Updated 2 years ago
- ☆14Apr 12, 2026Updated 4 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆42Oct 13, 2025Updated 10 months ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- A cross-platform application for visualization of molecular databases.☆33Mar 5, 2023Updated 3 years ago
- [Nat. Comm. 2024] Multimodal learning for chemical domain, with SMILES and properties.☆43Jan 13, 2025Updated last year
- A Python package for calculating molecular features☆236Aug 7, 2026Updated 3 weeks ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆33Jun 4, 2018Updated 8 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆66Aug 11, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆289Jan 4, 2026Updated 7 months ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆27May 26, 2023Updated 3 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- GraphRXN☆32May 22, 2023Updated 3 years ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 3 weeks ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆32Apr 9, 2025Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆60Dec 12, 2025Updated 8 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- BKChem, a molecular drawing and chemical editor (sketching) software: now ported to Python 3☆188Apr 23, 2026Updated 4 months ago
- ☆18Sep 16, 2024Updated last year
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated 3 weeks ago
- An SQLite extension for chemoinformatics applications.☆64Oct 17, 2025Updated 10 months ago
- Adaptive landscape flattening scripts for MSLD☆19Jul 29, 2026Updated last month
- ☆26Dec 15, 2025Updated 8 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Jun 17, 2026Updated 2 months ago