ai_in_chemistry_workshop
☆81Sep 16, 2024Updated last year
Alternatives and similar repositories for ai_in_chemistry_workshop
Users that are interested in ai_in_chemistry_workshop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆18Sep 16, 2024Updated last year
- ☆19May 1, 2026Updated 4 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Experiments for the method comparison paper.☆41Oct 3, 2025Updated 11 months ago
- Practical Cheminformatics Tutorials☆1,305Aug 22, 2026Updated 2 weeks ago
- ☆16Jun 23, 2025Updated last year
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆14Sep 18, 2023Updated 2 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated last month
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,061Updated this week
- ☆30Mar 27, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 9 months ago
- ☆91Jul 19, 2023Updated 3 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 4 months ago
- ☆33Feb 27, 2026Updated 6 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- An interoperable Python framework for biomolecular simulation.☆169Updated this week
- Machine Learning in Drug Discovery Resources 2024☆267Apr 27, 2025Updated last year
- ☆17Jul 7, 2024Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Updated 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.
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆24Oct 2, 2024Updated last year
- Exploring QSAR Models for Activity-Cliff Prediction☆25May 17, 2024Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- Generate Simple Pharmacophore Models with RDKit☆51Updated this week
- Implementations of different GNNs from scratch for chemists☆179Updated this week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆46Mar 13, 2023Updated 3 years ago
- Alchemical Free Energy Calculations with Grand Canonical Ensemble☆21May 2, 2026Updated 4 months ago
- Some useful RDKit functions☆237Aug 27, 2026Updated last week
- 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.
- A package for all physics based/related models☆54Sep 12, 2024Updated last year
- Thompson Sampling☆82May 7, 2025Updated last year
- Resources, Code, and Other things I use to teach Cheminformatics.☆181Dec 7, 2024Updated last year
- Selection language for RDKit☆17Mar 20, 2026Updated 5 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆24Aug 21, 2026Updated 2 weeks ago
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 4 months ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated 3 months ago