In process work on active learning tutorials
☆10Feb 19, 2024Updated 2 years ago
Alternatives and similar repositories for active_learning_tutorials
Users that are interested in active_learning_tutorials are comparing it to the libraries listed below
Sorting:
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆20Mar 28, 2025Updated 11 months ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Searching for structural similarities across billions of molecules in milliseconds☆97Oct 28, 2025Updated 4 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- a collection of colabs useful for molecular biology☆32Feb 27, 2024Updated 2 years ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated 3 weeks ago
- Practical Cheminformatics Blog Posts☆69Feb 10, 2026Updated last month
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- Useful Collective Variables for OpenMM☆17May 9, 2024Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆44Aug 28, 2022Updated 3 years ago
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆15Mar 1, 2026Updated 2 weeks ago
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated last year
- A fragment-based molecular assembly toolkit☆43Updated this week
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- ☆13Jul 13, 2019Updated 6 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 2 years ago
- Tools for molecular Docking☆27Jul 24, 2025Updated 7 months ago
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆20Mar 13, 2026Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- This repo contains tutorials for different NGS analysis methods☆13Nov 29, 2021Updated 4 years ago
- Toolkit for large scale ADMET modelling☆26Mar 11, 2026Updated last week
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆10Mar 16, 2023Updated 3 years ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆90Jun 3, 2025Updated 9 months ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Aug 10, 2025Updated 7 months ago
- ☆56May 20, 2025Updated 10 months ago
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆19Feb 16, 2026Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Hands-on training on the latest methodologies and applications for the analysis of nucleic acids from eukaryotic single cells☆17Jul 26, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated 11 months ago