☆11May 11, 2026Updated last week
Alternatives and similar repositories for python_in_chemistry
Users that are interested in python_in_chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Code repository for CIERA's Research Experiences in Astronomy at CIERA for High School Students (REACH) Program☆14Jul 22, 2025Updated 9 months ago
- Visualization of multiple tandem mass spectrometry data☆10Jun 15, 2020Updated 5 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- Interactive workshop materials☆14Jan 22, 2025Updated last year
- 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.
- ☆12Sep 9, 2020Updated 5 years ago
- Software tools for HWO science simulation☆18May 4, 2026Updated 2 weeks ago
- JupyterLab package for YunoHost☆16Mar 1, 2026Updated 2 months ago
- Plotting utilities for mass spectrometry data☆10Apr 26, 2021Updated 5 years ago
- A mass spectrometry package for Julia☆11May 1, 2026Updated 2 weeks ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 5 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years 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 modular JavaScript viewer for mass spectrometry data☆12May 20, 2022Updated 3 years ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆27Jan 2, 2026Updated 4 months ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year
- Python Script to scrape through MIT OpenCourseWare website to download Course Materials.☆13Apr 6, 2017Updated 9 years ago
- lindemann is a python package to calculate the Lindemann index of a lammps trajectory☆24Jun 11, 2024Updated last year
- MS File ToolBox - tools for parsing some mass-spectrometry related file formats (mzML, mzXML, pep.xml, prot.xml, etc.)☆12Aug 26, 2022Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆24Apr 27, 2026Updated 3 weeks ago
- Package for analyzing MS with Python☆10Jan 11, 2018Updated 8 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- 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.
- RESTful JSON API for SENAITE☆11Apr 28, 2026Updated 3 weeks ago
- Teaching Utility for Classical Atomistic Simulation.☆31Aug 8, 2024Updated last year
- Oaknut is a block theme designed to help you create Linktree-esque profile pages.☆18May 3, 2024Updated 2 years ago
- A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN☆53Apr 29, 2026Updated 3 weeks ago
- Analytical R Tools for Mass Spectrometry☆14Oct 30, 2025Updated 6 months ago
- Massively parallel vibrational mode calculator.☆23Aug 14, 2024Updated last year
- Small algorithm for getting Antoine's coefficient to calculate vapor pressure from NIST web book.☆12May 30, 2021Updated 4 years ago
- Board files for building PYNQ linux for Zybo☆14Mar 30, 2019Updated 7 years ago
- resVAE is a restricted latent variational autoencoder that we wrote to uncover hidden structures in gene expression data, especially usin…☆12Jan 30, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python input file generators for Avogadro 2☆16Apr 1, 2026Updated last month
- Android Kernel Collection☆25Jan 27, 2012Updated 14 years ago
- This is the git repository matching the Bioconductor package CAMERA: Collection of annotation related methods for mass spectrometry data☆14May 9, 2025Updated last year
- Python code to calculate and display the radial wavefunction and associated probabilities of Hydrogen. This is a two particle system so c…☆11Oct 30, 2018Updated 7 years ago
- Android build for HTC Passion (Nexus One)☆25Oct 7, 2014Updated 11 years ago
- ☆12Jan 27, 2022Updated 4 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago