whitead / emoji-chemLinks
🥳emojis in chemistry⚗️🥳
☆25Updated 3 years ago
Alternatives and similar repositories for emoji-chem
Users that are interested in emoji-chem are comparing it to the libraries listed below
Sorting:
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Draw molecules with plotly!☆52Updated 3 weeks ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- psi4+RDKit☆104Updated 7 months ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 4 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…☆55Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated last week
- 📐 Symmetry-corrected RMSD in Python☆109Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- How to analyze molecular dynamics data with PyEMMA☆82Updated 6 years ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆78Updated last month
- Molecular filtering for drug discovery.☆71Updated 7 months ago
- ☆55Updated 7 months ago
- Molecular bloom filter tool☆128Updated 4 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆33Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated 3 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 8 months ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 2 months ago
- ☆91Updated 3 years ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- 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 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago