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
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- Interactive molecule viewer for 2D structures☆258Dec 27, 2025Updated 10 months ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- ☆77Sep 19, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆13Nov 26, 2024Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆282Oct 1, 2026Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆196Updated this week
- ☆26Dec 4, 2019Updated 6 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆227Feb 15, 2025Updated last year
- Some useful RDKit functions☆243Oct 15, 2026Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆288Oct 30, 2023Updated 3 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.
- ☆15Jul 5, 2022Updated 4 years ago
- AI-powered Virtual Screening☆92Jun 23, 2023Updated 3 years ago
- Interface for AutoDock, molecule parameterization☆390Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- 3D molecular fingerprints☆145Feb 4, 2025Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆204Jan 27, 2022Updated 4 years ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 7 months ago
- ☆11Oct 3, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆554Updated 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.
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 3 years ago
- ☆180Apr 22, 2022Updated 4 years ago
- ☆101Feb 24, 2025Updated last year
- machine learning, molecular descriptor☆122Apr 10, 2023Updated 3 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- Structure-informed machine learning for kinase modeling☆61Oct 26, 2026Updated last week
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆21Nov 28, 2023Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆90Oct 27, 2023Updated 3 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.
- The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in …☆150Oct 15, 2026Updated 3 weeks ago
- Molecular Processing Made Easy.☆557Sep 9, 2026Updated last month
- ☆29Mar 16, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- 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…☆78Aug 23, 2022Updated 4 years ago