Systematic pH calculation package for Python
☆38Jun 12, 2023Updated 2 years ago
Alternatives and similar repositories for pHcalc
Users that are interested in pHcalc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM testbed for constant-pH methodologies.☆25Sep 20, 2021Updated 4 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- Python Cyclic Voltammetry Simulator based on MECSim☆27May 24, 2021Updated 5 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆17Jan 17, 2022Updated 4 years ago
- Basic GCMS File Import and Fitting☆10May 22, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆17May 11, 2026Updated 3 weeks ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆19Nov 16, 2025Updated 6 months ago
- Program to calculate the performance of a theoretical refrigeration cycle.☆10Feb 24, 2025Updated last year
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated last year
- Graphical User Interface to control a potentiostat☆14Mar 27, 2023Updated 3 years ago
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆11Aug 2, 2022Updated 3 years ago
- Hierarchical Bayesian inversion of electrochemical impedance spectroscopy (EIS) data☆15Jan 12, 2025Updated last year
- A simple yet great spreadsheet app☆10Jun 18, 2025Updated 11 months ago
- Molecular Hypergraph Neural Network☆44Jul 4, 2025Updated 11 months ago
- 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.
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 3 months ago
- Software for electron pair distribution function (ePDF) analysis with amorphous material.☆12Aug 14, 2024Updated last year
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- A fast and simple Molecular Dynamics tutorial using GROMACS and PACKMOL.☆38Jul 29, 2023Updated 2 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- A repository with teaching materials for electrochemical impedance spectroscopy.☆10May 28, 2018Updated 8 years ago
- Application for Raman Spectroscopy Analysis☆13Jan 24, 2025Updated last year
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 2 years ago
- Ghost repo for discussion aboput the LabPy projects.☆11Feb 8, 2015Updated 11 years ago
- ☆15Jan 21, 2025Updated last year
- ☆14May 9, 2024Updated 2 years ago
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated last month
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆14Oct 4, 2021Updated 4 years ago
- Open Source Ion Mobility Spectrometer☆18Aug 9, 2021Updated 4 years ago
- Pandora Plugin for Rhythmbox☆25Jul 20, 2011Updated 14 years ago
- A modified Ziggurat Algorithm for efficiently generating exponentially- and normally-distributed PseudoRandom Numbers (PRNs).☆13May 21, 2025Updated last year
- 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
- A library that you can use to build spiking neural network brains for your Arduino robots! Largely allows you to follow the paradigms of …☆10Nov 21, 2015Updated 10 years ago
- A python program for calculating the mass of XAFS [X-Ray Absorption Fine Structure] samples. The chemical formula parser understands pare…☆11Apr 17, 2026Updated last month
- Raspberry PI RF Frequency Counter with Python Interface☆14Oct 10, 2016Updated 9 years ago
- Julia's HPC command for automatic feature/model selection using all-subset-regression approaches☆18Feb 11, 2025Updated last year
- -- NOT UPDATED ANYMORE, use https://github.com/bcpierce00/unison instead -- This repository is rebased frequently on top of the official …☆26Oct 2, 2014Updated 11 years ago
- TTF Fonts to WPS Office☆13May 17, 2020Updated 6 years ago