☆101Feb 24, 2025Updated last year
Alternatives and similar repositories for VSFlow
Users that are interested in VSFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Kinase-focused fragment library☆70Jun 3, 2026Updated 5 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 10 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆13Jul 11, 2023Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆49Sep 27, 2025Updated last year
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- ☆54Jan 17, 2026Updated 9 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated last year
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- 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.
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆91Sep 2, 2025Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 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
- Tool for mining structure-property relationships from chemical datasets☆16May 5, 2026Updated 5 months ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆15Jan 26, 2022Updated 4 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 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.
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆289Oct 30, 2023Updated 3 years ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Oct 23, 2026Updated last week
- Molecular filtering for drug discovery.☆80Oct 1, 2026Updated last month
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- An SQLite extension for chemoinformatics applications.☆64Oct 17, 2025Updated last year
- Python for chemoinformatics☆52Apr 21, 2019Updated 7 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months 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.
- ☆13Jul 14, 2025Updated last year
- Curate datasets with ease.☆32Sep 19, 2024Updated 2 years ago
- ☆18Aug 5, 2023Updated 3 years ago
- Some useful RDKit functions☆242Oct 15, 2026Updated 2 weeks ago
- ☆180Apr 22, 2022Updated 4 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆21Nov 28, 2023Updated 2 years ago
- psi4+RDKit☆107May 13, 2025Updated last year