SimonEnsemble / graph-kernel-SVM-for-toxicity-of-pesticides-to-bees
reproduce our bee toxicity paper DOI: 10.1063/5.0090573
☆9Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for graph-kernel-SVM-for-toxicity-of-pesticides-to-bees
- Normal Mode Analysis for Macromolecules☆15Updated 7 years ago
- A Julia-based framework for molecular modelling☆59Updated 9 months ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆53Updated 2 years ago
- Notebook tutorials for MolecularGraph.jl☆11Updated 4 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆63Updated last month
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 2 years ago
- Mindless molecule generator in a Python package.☆20Updated this week
- ☆25Updated last year
- VMD Audio/Text control with natural language☆18Updated 3 years ago
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆79Updated 4 years ago
- Everything to do with the Mur Ligase Project☆29Updated last year
- Graph Inference on MoLEcular Topology☆26Updated last year
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Python package for generating Markov state models☆18Updated 2 years ago
- Make a bunch of molecules☆93Updated 10 months ago
- An experimental repo for experimenting with PyTorch models☆35Updated last year
- Use AlphaFold by Deep Mind in Batch Mode + Multiprocessing☆22Updated 3 years ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆48Updated 7 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- Repository of Quantum Datasets Publicly Available☆18Updated last week
- Boltzmann machine learning for Potts models of biological data☆12Updated 3 months ago
- Structure-informed machine learning for kinase modeling☆52Updated this week
- A Deep Learning based protein flexibility prediction tool.☆8Updated 2 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Massively-Parallel Natural Extension of Reference Frame☆30Updated last year
- Autoregressive networks for protein☆33Updated 7 months ago
- Practical Cheminformatics Blog Posts☆53Updated last week
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆39Updated last week
- Get access to our MD data files.☆25Updated last year