AstraZeneca / kallistoLinks
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
☆65Updated 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☆41Updated last year
- Graph neural network for predicting NMR chemical shifts☆52Updated 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…☆53Updated last year
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated last month
- Structure-informed machine learning for kinase modeling☆56Updated this week
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Machine Learning dataset splitting for life sciences.☆32Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated last month
- Sire Molecular Simulations Framework☆59Updated this week
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Molecular bloom filter tool☆121Updated 3 months ago
- Molecular filtering for drug discovery.☆63Updated 2 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 9 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆46Updated last week
- A Python toolbox to work with molecular similarity☆41Updated 11 months ago
- Machine learning predictions of bond dissociation energy☆63Updated 10 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆110Updated last year
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆74Updated last year
- psi4+RDKit☆101Updated 2 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆51Updated 2 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- The official repository of Uni-pKa☆65Updated 4 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- Fragment molecules for quantum mechanics torsion scans☆45Updated 3 weeks ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year