GaudiMM: A modular optimization platform for molecular design
☆32May 10, 2024Updated last year
Alternatives and similar repositories for gaudi
Users that are interested in gaudi are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 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.
- ☆13Sep 8, 2021Updated 4 years ago
- ☆30May 15, 2025Updated 10 months ago
- Python code to automatically interact with PDBePISA web server☆10Jun 27, 2022Updated 3 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 2 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.
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated 2 months ago
- Use UCSF Chimera Python API in a standard interpreter☆59Mar 28, 2019Updated 6 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last month
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆26Dec 7, 2019Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- 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.
- ☆12Oct 21, 2018Updated 7 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- ☆19Jan 24, 2023Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 6 months ago
- ☆12Nov 15, 2020Updated 5 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆62Updated this week
- 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.
- C++/Python Library for Systematic Chemical Space Exploration☆25Dec 21, 2021Updated 4 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆405Updated this week
- Computational Analysis of Novel Drug Opportunities☆40Jan 9, 2026Updated 2 months ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Feb 25, 2021Updated 5 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆11Jan 21, 2019Updated 7 years ago