Program to create tautomers and ionisation states relevant to physiological pH.
☆10May 8, 2017Updated 8 years ago
Alternatives and similar repositories for TautEnum
Users that are interested in TautEnum are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Apr 22, 2024Updated last year
- ☆14Oct 16, 2022Updated 3 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Jun 3, 2020Updated 5 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated 2 weeks ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 7 months ago
- ☆11Oct 10, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Target prediction☆14May 8, 2020Updated 5 years ago
- 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.
- 3D molecular fingerprints☆142Feb 4, 2025Updated last year
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 6 months ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 5 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated last year
- python API for rowan☆19Updated this week
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆98Oct 30, 2025Updated 5 months ago
- Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz☆19Jun 14, 2024Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Apr 16, 2021Updated 4 years ago
- ☆11Jan 23, 2019Updated 7 years ago
- Python Modeling Interface☆14Mar 31, 2026Updated last week
- ☆104Feb 15, 2024Updated 2 years ago
- ☆13Nov 29, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- ☆65Oct 24, 2018Updated 7 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago