☆22Apr 7, 2023Updated 3 years ago
Alternatives and similar repositories for Papyrus-scripts
Users that are interested in Papyrus-scripts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆49Jan 10, 2024Updated 2 years ago
- ☆27May 25, 2026Updated 2 weeks ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆18Feb 2, 2026Updated 4 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- AI Agents on 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.
- Experiments for the method comparison paper.☆40Oct 3, 2025Updated 8 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 7 months ago
- ☆14May 15, 2024Updated 2 years ago
- ☆17Jul 7, 2024Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- The Chemical Data Processing Toolkit☆122Updated this week
- ☆90Jan 29, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- rdkit scripts making life easier☆79Jun 2, 2026Updated last week
- GNEprop is a graph neural network-based model to predict antibacterial activity from molecular structures in virtual screening settings.☆45Apr 8, 2026Updated 2 months ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated last week
- ☆100Aug 23, 2024Updated last year
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 3 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆211Feb 15, 2025Updated last year
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Apr 23, 2025Updated last year
- 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
- AI Agents on 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.
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- fastsolv python package, website, and paper code☆48Aug 27, 2025Updated 9 months ago
- 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
- An open library to work with pharmacophores.☆52Jul 6, 2023Updated 2 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 9 months ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- ☆61Apr 7, 2024Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- The official repository of Uni-pKa☆106Apr 1, 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.
- ☆50Oct 8, 2020Updated 5 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated 4 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 2 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆20Sep 22, 2023Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago