The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
☆13Mar 26, 2025Updated last year
Alternatives and similar repositories for chemical-language-processing-for-bioactivity-prediction
Users that are interested in chemical-language-processing-for-bioactivity-prediction are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 6 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 7 months ago
- ☆14May 15, 2024Updated 2 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.
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated 2 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated 2 years ago
- Human-AI Deferral Evaluation Benchmark (Learning to Defer) AISTATS23☆23Jan 8, 2024Updated 2 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆25Sep 21, 2024Updated 2 years ago
- ☆45Apr 10, 2025Updated last year
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated last week
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.☆21Jun 12, 2025Updated last year
- Convert SMILES (chemical structure) to one-hot matrix.☆10Jan 27, 2021Updated 5 years ago
- Experiments for the method comparison paper.☆41Oct 3, 2025Updated last year
- The official codebase of peptidy, a peptide processing tool for machine learning.☆40Apr 25, 2025Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆221Feb 15, 2025Updated last year
- Generates and scores synthetically tractable elaborations from fragment screens☆23Aug 3, 2026Updated 2 months ago
- Large Language Models in Molecular Embeddings☆12May 1, 2024Updated 2 years ago
- ☆29Sep 6, 2026Updated last month
- Molecular Set Representation Learning☆51Jul 16, 2025Updated last year
- 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.
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆67Oct 2, 2026Updated 2 weeks ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- A python package to calculate Myerson values from game theory and use them as explanations for graph neural networks.☆15Sep 19, 2026Updated last month
- ANNalog package☆28Aug 27, 2026Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆62Dec 12, 2025Updated 10 months ago
- ☆12Jul 3, 2021Updated 5 years ago
- ☆33May 25, 2026Updated 4 months ago
- ☆19May 1, 2026Updated 5 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow☆12Sep 21, 2024Updated 2 years ago
- HiCOPS: Computational framework for peptide identification from MS data through accelerated database search☆10Mar 24, 2023Updated 3 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 4, 2026Updated last month
- ai_in_chemistry_workshop☆81Sep 16, 2024Updated 2 years ago
- Structural Analysis of Porphyrinoids & Corrinoids☆15Jun 19, 2026Updated 4 months ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- A python package for chemical space visualization.☆156Aug 20, 2026Updated last month