Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
☆13Oct 21, 2024Updated last year
Alternatives and similar repositories for ESNUEL
Users that are interested in ESNUEL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- Enable cheminformatics and quantum chemistry☆78Jan 11, 2024Updated 2 years ago
- A purely functional cheminformatics toolkit written in Scala☆16Jun 7, 2013Updated 12 years ago
- ☆16Apr 24, 2025Updated last year
- A repository for evaluating single-step retrosynthesis algorithms☆20Jul 23, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- ☆53Sep 19, 2025Updated 7 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- Predicting Organic Reactivity with LocalTransform☆52Mar 28, 2025Updated last year
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆60Nov 12, 2025Updated 5 months ago
- ☆12Aug 15, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 6 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- ☆12Oct 10, 2024Updated last year
- ☆10Dec 17, 2020Updated 5 years ago
- Reinforcement learning for batch bioprocess optimization (Computers & Chemical Engineering, 2020)☆16Jun 14, 2022Updated 3 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆94Nov 5, 2025Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Retrosynthesis prediction for organic molecules with LocalRetro