Chemoinformatics toolkit with support for inorganic molecules
☆48Oct 9, 2025Updated last year
Alternatives and similar repositories for molassembler
Users that are interested in molassembler are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Oct 9, 2025Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- ☆15Oct 9, 2025Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 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.
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 4 years ago
- ☆68Oct 9, 2025Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆30Sep 8, 2026Updated last month
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Jul 6, 2026Updated 3 months ago
- ☆88Oct 9, 2025Updated last year
- MDjeep -- a software tool for Distance Geometry☆13Aug 13, 2026Updated 2 months 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.
- A Fast Chemical Graph Generator☆101Mar 5, 2026Updated 7 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated 2 years ago
- Python package for automated transition metal complex conformer generation☆26Dec 4, 2025Updated 10 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Converts an xyz file to an RDKit mol object☆307Jan 22, 2025Updated last year
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆43Mar 20, 2025Updated last year
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 9, 2026Updated last month
- A molecular identifier and descriptor for all domains of chemistry.☆26Aug 24, 2026Updated last month
- 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.
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 3 months ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆177Oct 6, 2026Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Object-oriented microkinetic modeling package using ASE☆21Updated this week
- ☆12Aug 15, 2023Updated 3 years ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated 2 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.
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Sep 16, 2026Updated 3 weeks ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- Strassen's Algorithm for Tensor Contraction☆15Jul 7, 2017Updated 9 years ago
- molSimplify code☆230Oct 6, 2026Updated last week
- ☆11Jan 5, 2022Updated 4 years ago