hutchisonlab / molecular-entropiesView external linksLinks
Data and analysis scripts for understanding molecular entropies, including conformer flexibility
☆12Mar 29, 2021Updated 4 years ago
Alternatives and similar repositories for molecular-entropies
Users that are interested in molecular-entropies are comparing it to the libraries listed below
Sorting:
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- GTM (Generative Topographic Mapping)☆16Jul 15, 2019Updated 6 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year
- ☆13Jul 11, 2017Updated 8 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Molecular Structure Generation☆34Aug 13, 2024Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last week
- Fréchet ChemNet Distance on PyTorch☆54Mar 22, 2019Updated 6 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 2 months ago
- ☆20Jan 31, 2021Updated 5 years ago
- ☆76Aug 3, 2023Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆19Apr 15, 2024Updated last year
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 5 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Oct 21, 2025Updated 3 months ago
- ☆41Nov 10, 2020Updated 5 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 9 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated this week
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- ☆23Jul 27, 2021Updated 4 years ago
- ☆28Jan 11, 2026Updated last month