acceleratedscience / openad-toolkitLinks
Open Accelerated Discovery Toolkit
☆13Updated 3 months ago
Alternatives and similar repositories for openad-toolkit
Users that are interested in openad-toolkit are comparing it to the libraries listed below
Sorting:
- Python wrapper for the IBM RXN for Chemistry API☆228Updated 2 months ago
- ChemDataExtractor Version 2.0☆179Updated 8 months ago
- CReM: chemically reasonable mutations framework☆252Updated last month
- Package for Retrosynthetic Planning☆174Updated 3 weeks ago
- Some useful RDKit functions☆209Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆452Updated last month
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆617Updated this week
- lwreg is a lightweight registration system for chemical registration and data storage.☆79Updated 3 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆368Updated this week
- A Python wrapper for PaDEL-Descriptor software☆219Updated 7 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆335Updated last week
- EPFL CH-457 "AI for chemistry"☆229Updated 7 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 6 months ago
- ☆84Updated last year
- Molecular dynamics simulations with an LLM agent☆215Updated 7 months ago
- scikit-learn classes for molecular vectorization using RDKit☆197Updated 3 weeks ago
- OpenMM plugin to define forces with neural networks☆216Updated 9 months ago
- Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion☆190Updated last week
- a molecular descriptor calculator☆449Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆323Updated last year
- Simple RDKit molecule editor GUI using PySide☆165Updated 10 months ago
- Schema for the Open Reaction Database☆107Updated 4 months ago
- Facilitates searching, screening, and organizing large chemical databases☆169Updated last year
- active learning for accelerated high-throughput virtual screening☆196Updated last year
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆157Updated 2 months ago
- the simple alchemistry library☆224Updated last month
- Official data repository for the Open Reaction Database☆304Updated 4 months ago
- Simple package for fast molecular similarity searches☆157Updated 2 months ago
- LillyMol Public Code☆122Updated 3 months ago