pythonic interface to virtual screening software
☆95Sep 4, 2025Updated last year
Alternatives and similar repositories for pyscreener
Users that are interested in pyscreener are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- active learning for accelerated high-throughput virtual screening☆215Jun 15, 2024Updated 2 years ago
- ☆77Sep 19, 2022Updated 4 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- ☆15Jul 5, 2022Updated 4 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 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.
- Interaction Fingerprints for protein-ligand complexes and more☆549Oct 9, 2026Updated last week
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆198Updated this week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆221Feb 15, 2025Updated last year
- ☆101Feb 24, 2025Updated last year
- ☆11Oct 3, 2026Updated 2 weeks ago
- Some useful RDKit functions☆241Updated this week
- Molecular standardisation tool☆78Aug 23, 2020Updated 6 years ago
- 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.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 5 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 6 months ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆42Oct 30, 2023Updated 2 years ago
- machine learning, molecular descriptor☆122Apr 10, 2023Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated 2 weeks ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆191May 24, 2026Updated 4 months 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.
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆289Oct 30, 2023Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Interface for AutoDock, molecule parameterization☆390Updated this week
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 3 years ago
- ☆58Mar 14, 2024Updated 2 years ago
- The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in …☆149Oct 8, 2026Updated last week
- ☆10Dec 4, 2021Updated 4 years ago
- 3D molecular fingerprints☆145Feb 4, 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.
- a molecular descriptor calculator☆483Feb 7, 2024Updated 2 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- Structure-informed machine learning for kinase modeling☆61Updated this week
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆77Aug 23, 2022Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- ☆378May 24, 2025Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆203Jan 27, 2022Updated 4 years ago