Contains relevant project files to publicly available tautomer database "Tautobase"
☆25Nov 8, 2022Updated 4 years ago
Alternatives and similar repositories for Tautobase
Users that are interested in Tautobase are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and scripts for comprehensive benchmark of conformer relative energies☆27Jul 9, 2020Updated 6 years ago
- ☆10Dec 27, 2019Updated 6 years ago
- QM-ATLAS is a python package that orchestrates QM calculations. Based on thin wrappers of external software, more complex modules are bui…☆15Oct 12, 2026Updated last month
- ☆14Oct 16, 2022Updated 4 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- A validating SMILES parser, with support for incomplete SMILES☆31Jan 14, 2025Updated last year
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆35Jul 5, 2024Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 3 months ago
- A package to prepare SMILES databases (Protonation, neutralization, tautomers,..)☆52Updated this 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…☆17Oct 17, 2023Updated 3 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 4 years ago
- Identifying silly molecules☆17May 12, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 5 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- A Fast Chemical Graph Generator☆101Mar 5, 2026Updated 8 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆16Jan 25, 2024Updated 2 years ago
- Quick and dirty protonation☆19Jun 15, 2022Updated 4 years ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 8 years ago
- SMILES Depiction Generator☆71Nov 5, 2026Updated last week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 5 years ago
- ☆10Feb 10, 2022Updated 4 years ago
- RCSB Python Database Utility Classes☆11Nov 3, 2026Updated last week
- A framework for rapidly mining structural information from the Protein Data Bank☆53Jun 2, 2020Updated 6 years ago
- SMARTS: 'regular expressions' for chemical structures☆24Jun 21, 2018Updated 8 years ago
- An SQLite extension for chemoinformatics applications.☆63Oct 17, 2025Updated last year
- 📐 Symmetry-corrected RMSD in Python☆126Oct 5, 2026Updated last month
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- ☆65Feb 16, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆13Oct 21, 2018Updated 8 years ago
- Main code repository for FATSLiM☆23Feb 13, 2022Updated 4 years ago
- ☆11Jan 23, 2019Updated 7 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- Converts an xyz file to an RDKit mol object☆308Jan 22, 2025Updated last year
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
Are these results useful?