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
Sorting:
- ☆11Apr 22, 2024Updated last year
- ☆14Oct 16, 2022Updated 3 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Feb 1, 2024Updated 2 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- ☆11Oct 10, 2024Updated last year
- ☆13Nov 29, 2024Updated last year
- 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
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated last year
- Target prediction☆13May 8, 2020Updated 5 years ago
- Python Modeling Interface☆14Dec 18, 2025Updated 2 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- ☆11Jan 23, 2019Updated 7 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- PIDGINv4☆13Mar 15, 2022Updated 3 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Jun 3, 2020Updated 5 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- 3D molecular fingerprints☆140Feb 4, 2025Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Using neural networks for enhanced sampling in computational biophysics☆16Aug 17, 2017Updated 8 years ago
- ☆65Oct 24, 2018Updated 7 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
- Kinase-focused fragment library☆67Jan 28, 2026Updated last month
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago