AstraZeneca / kallistoLinks
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
☆68Updated last year
Alternatives and similar repositories for kallisto
Users that are interested in kallisto are comparing it to the libraries listed below
Sorting:
- Graph neural network for predicting NMR chemical shifts☆53Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- Simple, lightweight package for genetic algorithms on molecules☆60Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- A Fast Chemical Graph Generator☆89Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- ☆67Updated 7 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆132Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- An interoperable Python framework for biomolecular simulation.☆138Updated this week
- A comprehensive toolkit for predicting free energies☆58Updated 11 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆31Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Molecular filtering for drug discovery.☆70Updated 6 months ago
- ☆76Updated 3 years ago
- Molecular bloom filter tool☆128Updated 3 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated last week
- Structure-informed machine learning for kinase modeling☆58Updated this week