End-to-end ML workflow based on the talk I gave in CHE596.
☆12Jul 26, 2024Updated last year
Alternatives and similar repositories for ML_StarterKit_CHE596
Users that are interested in ML_StarterKit_CHE596 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tools for molecular Docking☆27Jul 24, 2025Updated 8 months ago
- ☆14Sep 18, 2023Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated 11 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- Ligand-Protein Interaction Mapping☆81May 1, 2025Updated 10 months ago
- JIT-compiled GPU kernels for quantum chemistry☆31Jan 30, 2026Updated last month
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated last year
- ai_in_chemistry_workshop☆80Sep 16, 2024Updated last year
- A plugin to use Nvidia GPU in PySCF package☆285Updated this week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆41Mar 13, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆91Jun 3, 2025Updated 9 months ago
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆20Nov 8, 2022Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆65Mar 20, 2026Updated last week
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated last year
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆164Sep 9, 2025Updated 6 months ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- CHE 599 at Oregon State University☆21Dec 4, 2020Updated 5 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months 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.
- ☆11Sep 1, 2023Updated 2 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆20Mar 28, 2025Updated 11 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Formula of Machine Learning☆13Sep 2, 2018Updated 7 years ago
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆20Mar 20, 2026Updated last week
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- ☆166Sep 11, 2024Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated last year
- 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.
- Toolkit for large scale ADMET modelling☆27Mar 17, 2026Updated last week
- ☆14May 15, 2024Updated last year
- Python image tiling library for image processing, object detection, etc.☆12Jul 25, 2024Updated last year
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 8 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 10 months ago
- ☆16Oct 8, 2023Updated 2 years ago