melloddy / MELLODDY-TUNERLinks
☆58Updated last year
Alternatives and similar repositories for MELLODDY-TUNER
Users that are interested in MELLODDY-TUNER are comparing it to the libraries listed below
Sorting:
- Fast and accurate machine learning models for biochemical applications.☆57Updated 10 months ago
- Write reproducible code for getting and processing ChEMBL☆78Updated last week
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆63Updated 3 weeks ago
- Speed virtual screening by 50X☆96Updated 2 years ago
- ☆46Updated 3 years ago
- ☆28Updated 2 years ago
- pythonic interface to virtual screening software☆89Updated this week
- The MinHashed Atom Pair fingerprint of radius 2☆116Updated 2 years ago
- Simple package for fast molecular similarity searches☆147Updated last week
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- ☆31Updated 5 years ago
- Recursion's molecular foundation model☆57Updated 3 months ago
- ☆91Updated last year
- ☆75Updated 2 years ago
- Useful functions for working with small molecules☆53Updated 7 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Molecular filtering for drug discovery.☆64Updated 3 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 6 months ago
- Chemical representation learning paper in Digital Discovery☆61Updated last year
- Ligand bioactivity prediction☆58Updated last year
- A foundational package for molecular predictive modelling☆95Updated 10 months ago
- ☆52Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆73Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆90Updated 2 years ago
- Python for chemoinformatics☆114Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆81Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Python for chemoinformatics☆51Updated 6 years ago