Identifying silly molecules
☆17May 12, 2022Updated 3 years ago
Alternatives and similar repositories for silly_walks
Users that are interested in silly_walks are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- ☆50Aug 1, 2022Updated 3 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 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.
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 5 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆17Aug 4, 2025Updated 7 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Aug 12, 2021Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆162Feb 17, 2026Updated last month
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Feb 11, 2021Updated 5 years ago
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- 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.
- Some demos using Nvidia RAPIDS for Cheminformatics☆13Aug 17, 2020Updated 5 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- The App Store for VMD extensions.☆14Jan 14, 2023Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated 2 months ago
- The code for the book AAML by Abhishek Thakur☆13Sep 4, 2020Updated 5 years ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 5 months ago
- ☆101Feb 24, 2025Updated last year
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆12Oct 20, 2019Updated 6 years ago
- faster docking☆21Apr 7, 2021Updated 4 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- ☆11Jul 18, 2022Updated 3 years ago
- Search/browse interface and APIs for the Open Reaction Database☆23Feb 17, 2026Updated last month