Deep-learning models for Drug Discovery and Quantum Chemistry
☆28Aug 28, 2017Updated 9 years ago
Alternatives and similar repositories for schrodingerdeepchem
Users that are interested in schrodingerdeepchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆61Oct 26, 2026Updated last week
- Tutorial Files☆14Sep 13, 2025Updated last year
- ☆13Nov 29, 2024Updated last year
- Visualization tool for changing networks☆20May 11, 2018Updated 8 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Deep-learning models for Drug Discovery and Quantum Chemistry☆16Aug 11, 2017Updated 9 years ago
- The Plotly JupyterLab Distribution☆11Jan 27, 2025Updated last year
- Monroe: A Molecular Foundation Model for In-Context Probabilistic Inference☆16Oct 21, 2026Updated 2 weeks ago
- Automatically exported from code.google.com/p/semanticchemistry☆10Mar 7, 2021Updated 5 years ago
- ☆28Mar 9, 2023Updated 3 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆17Sep 25, 2026Updated last month
- ☆14Oct 16, 2022Updated 4 years ago
- Public repository of Google Colab notebooks to use with Phenix☆12Mar 19, 2025Updated last year
- PyTorch Tutorial materials for Duke University +Data Science Initiative☆11Jan 8, 2020Updated 6 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 3 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Najmanovich Research Group Toolkit for Elastic Networks☆13Apr 5, 2023Updated 3 years ago
- A simple tool for creating and running MD simulations, using Jupyter and OpenMM☆12Aug 8, 2025Updated last year
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 8 years ago
- A set of custom visualisations built on top of JSViz☆11Jan 7, 2023Updated 3 years ago
- Event Prediction in Clinical Trials with Time-to-Event Outcomes☆14May 12, 2017Updated 9 years ago
- 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.
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 4 years ago
- ☆27Aug 12, 2025Updated last year
- R package for supporting exploratory graphics at http://opensource.nibr.com/xgx☆17Aug 3, 2026Updated 3 months ago
- ☆11Sep 17, 2025Updated last year
- Applications using AMBIT and examples how to call AMBIT modules☆15Feb 19, 2022Updated 4 years ago
- Exceeding double-hybrid accuracy at meta-GGA cost by transferring chemical accuracy from wavefunction methods to DFT. A performant JAX pi…☆14Jul 12, 2026Updated 3 months ago
- ☆12Oct 9, 2025Updated last year
- VoxelNet Implementation for Usage on Win and Linux Systems☆10Jul 9, 2019Updated 7 years ago
- Code for KekuleScope☆11Nov 22, 2022Updated 3 years ago
- 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.
- Scripts and input files associated with docking and free energy calculations for the COVID Moonshot☆59Feb 19, 2023Updated 3 years ago
- Open Source Mycetoma's First Series of Molecules☆10Aug 26, 2026Updated 2 months ago
- Scaling Density Functional Theory with Gaussian Splatting☆16Oct 17, 2026Updated 2 weeks ago
- GNN models and Datasets for Halogen BDEs☆15Nov 2, 2023Updated 3 years ago
- ☆28Aug 9, 2026Updated 2 months ago
- DAQ: Residue-Wise Local Quality Estimation for Protein Models from Cryo-EM Maps☆17Jan 30, 2026Updated 9 months ago
- Batch download patents and/or applications from worldwide.espacenet.com☆14Apr 5, 2022Updated 4 years ago