An implementation of the Solubility Forecast Index (SFI)
☆24Oct 6, 2025Updated 6 months ago
Alternatives and similar repositories for sfi
Users that are interested in sfi are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆63Sep 5, 2022Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 4 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- ☆14Oct 16, 2022Updated 3 years ago
- ☆13Apr 15, 2024Updated 2 years 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.
- ☆11Apr 22, 2024Updated 2 years ago
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- ☆21Mar 14, 2023Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Data repository for pkasolver☆13Mar 28, 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.
- Write reproducible code for getting and processing ChEMBL☆91Sep 14, 2025Updated 7 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21Apr 9, 2026Updated 3 weeks ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Apr 24, 2026Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆165Feb 17, 2026Updated 2 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- rdkit scripts making life easier☆78Mar 18, 2026Updated last month
- 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.
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆58Apr 20, 2026Updated last week
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆18Jun 14, 2024Updated last year
- Some useful RDKit functions☆228Mar 18, 2026Updated last month
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year