A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
☆90Jun 18, 2026Updated 2 weeks ago
Alternatives and similar repositories for QSPRpred
Users that are interested in QSPRpred are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Oct 9, 2024Updated last year
- De Novo Drug Design with RNNs and Transformers☆186Feb 19, 2026Updated 4 months ago
- ☆22Apr 7, 2023Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 2 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- 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.
- molfeat - the hub for all your molecular featurizers☆231May 27, 2025Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆211Feb 15, 2025Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- A foundational package for molecular predictive modelling☆97Oct 16, 2024Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆26Apr 3, 2024Updated 2 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 6 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- scikit-learn classes for molecular vectorization using RDKit☆205Nov 2, 2025Updated 8 months ago
- A python package for chemical space visualization.☆153Jun 1, 2026Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆79Jun 19, 2026Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆193Jun 13, 2026Updated 2 weeks ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated 2 years ago
- Mordred port in cpp☆55Feb 27, 2025Updated last year
- The Chemical Data Processing Toolkit☆123Jun 25, 2026Updated last week
- ChEMBL database structure pipelines☆244Nov 24, 2025Updated 7 months ago
- Interactive molecule viewer for 2D structures☆256Dec 27, 2025Updated 6 months ago
- 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.
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 6 months ago
- ☆106Feb 15, 2024Updated 2 years ago
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆46May 25, 2026Updated last month
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 9 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆57Apr 20, 2026Updated 2 months ago
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated 3 weeks ago
- Molecular Processing Made Easy.☆539May 20, 2026Updated last month
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆187May 24, 2026Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 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.
- LillyMol Public Code☆136Aug 28, 2025Updated 10 months ago
- Fully automated high-throughput MD pipeline☆99Mar 11, 2026Updated 3 months ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago
- ☆10Feb 3, 2025Updated last year
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆31Jun 11, 2026Updated 3 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆70Jun 17, 2026Updated 2 weeks ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,027Updated this week