Chemios / chemios
Chemios Framework 👨🏾🔬: Accelerating Science through Automation
☆35Updated 2 years ago
Related projects: ⓘ
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆15Updated this week
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆39Updated 6 years ago
- Gibbs-Helmholtz Graph Neural Network☆14Updated last year
- Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis☆15Updated 2 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆31Updated 2 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆33Updated 2 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆18Updated 3 years ago
- ☆19Updated last year
- rule-based virtual polymer library generator☆22Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆27Updated 2 months ago
- A Python library for solution chemistry☆65Updated this week
- ARC - Automatic Rate Calculator☆43Updated this week
- Automated analysis of LCMS data for high throughput chemistry experiments☆16Updated 3 months ago
- A Benchmark Implementation of COSMO-SAC☆53Updated last month
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆38Updated 2 weeks ago
- Python API for NIST Chemistry WebBook☆19Updated this week
- ☆26Updated last month
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆55Updated 2 months ago
- ☆18Updated last month
- Tools for ThermoML parsing☆19Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆12Updated last week
- Optimising chemical reactions using machine learning☆118Updated 2 weeks ago
- Benchmarking human and machine learning performance.☆31Updated 4 years ago
- Python script to lookup pKa values☆22Updated 3 months ago
- Quantum mechanical descriptor generation☆50Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆19Updated 2 years ago
- ☆36Updated 3 months ago
- A repository with examples on essential knowledge of chemical engineering.☆48Updated 4 months ago
- ☆12Updated 5 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 14 years ago