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:
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated 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
- Machine learning predictions of bond dissociation energy☆67Updated last year
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago
- ☆31Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Graph neural network for predicting NMR chemical shifts☆54Updated 3 years ago
- Synthesis generative model☆48Updated 9 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated 3 weeks ago
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 7 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated last week
- ☆67Updated 9 months ago
- Molecular bloom filter tool☆128Updated 5 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆115Updated 2 years ago
- Sire Molecular Simulations Framework☆62Updated 2 weeks ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated last week
- Molecular filtering for drug discovery.☆71Updated 8 months ago
- The official repository of Uni-pKa☆92Updated 9 months ago
- A Fast Chemical Graph Generator☆92Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆58Updated this week
- Machine Learning dataset splitting for life sciences.☆36Updated last year
- Structure-informed machine learning for kinase modeling☆59Updated this week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated last month
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Synthetic Bayesian Classification☆48Updated 5 years ago