whitead / emoji-chem
🥳emojis in chemistry⚗️🥳
☆25Updated 2 years ago
Alternatives and similar repositories for emoji-chem:
Users that are interested in emoji-chem are comparing it to the libraries listed below
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- Integrating Molecular Simulation and Experimental Data☆23Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- ☆37Updated last year
- Enable cheminformatics and quantum chemistry☆73Updated last year
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆71Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated 11 months ago
- ☆34Updated 7 months ago
- Lab policies, training, style guides, etc.☆35Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆32Updated 3 weeks ago
- Adding hydrogens to molecular models☆40Updated 5 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 4 months ago
- Mordred port in cpp☆48Updated last month
- Useful Collective Variables for OpenMM☆13Updated 11 months ago
- ☆33Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 months ago
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆78Updated 7 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 2 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago