UQ4DD: Uncertainty Quantification for Drug Discovery
☆18Aug 4, 2025Updated 11 months ago
Alternatives and similar repositories for uq4dd
Users that are interested in uq4dd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Search/browse interface and APIs for the Open Reaction Database☆23Updated this week
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆16Jan 25, 2026Updated 6 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆20Apr 15, 2026Updated 3 months ago
- Fast Molecular Property Prediction with mordredcommunity☆60Dec 12, 2025Updated 7 months ago
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆15Mar 22, 2026Updated 4 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.
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Jul 4, 2026Updated 3 weeks ago
- ☆15Apr 30, 2025Updated last year
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Jan 16, 2026Updated 6 months ago
- ☆17Mar 14, 2025Updated last year
- ML benchmarking and pipeling framework☆15Oct 28, 2025Updated 8 months ago
- ☆16Sep 30, 2024Updated last year
- Public version of the AIDD consortium code base☆11Mar 25, 2025Updated last year
- Probing the limitations of multimodal language models for chemistry and materials research☆24Feb 1, 2026Updated 5 months ago
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆28Updated this week
- 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 functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Nov 20, 2025Updated 8 months ago
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 3 months ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆32Updated this week
- pythonic interface to virtual screening software☆93Sep 4, 2025Updated 10 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆34Updated this week
- ☆20Apr 12, 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.
- 📈 scikit-learn compatible meta-learner that boosts tabular classifiers by learning from pairs of points — turns multiclass into a binary…☆23Updated this week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆51Jan 10, 2024Updated 2 years ago
- ☆21Feb 16, 2024Updated 2 years ago
- ☆54Apr 17, 2026Updated 3 months ago
- ESCALATE (Experiment Specification, Capture and Laboratory Automation Technology) an ontological framework and open-source software packa…☆20Feb 16, 2023Updated 3 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆29Dec 2, 2025Updated 7 months ago
- gpu implementation mopac☆16Oct 11, 2025Updated 9 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 10 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 5 months 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.
- Identifying silly molecules☆17May 12, 2022Updated 4 years ago
- Schema for the Open Reaction Database☆110Updated this week
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆27Apr 9, 2026Updated 3 months ago
- A Python package for calculating molecular features☆235Jul 3, 2026Updated 3 weeks ago
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated last month
- ☆66Nov 28, 2023Updated 2 years ago
- ☆14May 9, 2024Updated 2 years ago