AstraZeneca / kallistoLinks
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
☆66Updated 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
- 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
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Δ-QML for medicinal chemistry☆103Updated 5 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 4 months ago
- Molecular bloom filter tool☆126Updated 2 months ago
- A Fast Chemical Graph Generator☆86Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- Synthesis generative model☆47Updated 6 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆112Updated last year
- Molecular filtering for drug discovery.☆65Updated 5 months ago
- Sire Molecular Simulations Framework☆60Updated this week
- A comprehensive toolkit for predicting free energies☆58Updated 9 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆85Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A Python toolbox to work with molecular similarity☆43Updated last month
- ☆31Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆57Updated 11 months ago
- ☆38Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆54Updated last week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆87Updated last week
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Mordred port in cpp☆50Updated 8 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- Machine learning predictions of bond dissociation energy☆65Updated last year