Data and analysis scripts for understanding molecular entropies, including conformer flexibility
☆13Mar 29, 2021Updated 5 years ago
Alternatives and similar repositories for molecular-entropies
Users that are interested in molecular-entropies are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 3 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆12Jan 21, 2019Updated 7 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- DNA Encoded Library Data Analysis toolkit for DEL data analysis☆10Jun 12, 2025Updated last year
- Yasara Plugin for QM calculations☆15Oct 7, 2026Updated last week
- ☆12Dec 10, 2020Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 6 months ago
- C++/Python Library for Systematic Chemical Space Exploration☆25Dec 21, 2021Updated 4 years ago
- AI Agents on 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.
- ☆13Jul 13, 2019Updated 7 years ago
- Molecular Structure Generation☆35Aug 13, 2024Updated 2 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆14Apr 29, 2020Updated 6 years ago
- ☆10Mar 27, 2025Updated last year
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆13Jul 11, 2017Updated 9 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 4 years ago
- Fréchet ChemNet Distance on PyTorch☆53Mar 22, 2019Updated 7 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- GTM (Generative Topographic Mapping)