rinikerlab / GHOSTLinks
☆50Updated 3 years ago
Alternatives and similar repositories for GHOST
Users that are interested in GHOST are comparing it to the libraries listed below
Sorting:
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Updated 3 years ago
- ☆29Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Interactive plots with chemical structures☆15Updated 6 years ago
- ☆45Updated 3 years ago
- Fast and accurate machine learning models for biochemical applications.☆59Updated last year
- ☆17Updated 2 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- Resources for Learning Cheminformatics with the RDKit☆18Updated 6 years ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Updated 3 years ago
- Synthetic Bayesian Classification☆48Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Derivation of structural alerts from bioactivity data sets☆31Updated 9 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- ☆16Updated 6 years ago
- Machine learning accelerated docking screens☆68Updated last year
- Official repository for multitask deep learning models.☆20Updated 5 years ago
- ☆14Updated 2 years ago
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Updated last year
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated 2 years ago
- cime public repository☆33Updated 3 years ago
- Facile exploration and assessment of chemical tautomer space.☆13Updated 5 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- ☆38Updated 2 years ago
- Molecular filtering for drug discovery.☆71Updated 8 months ago