msultan / vde_metadynamicsLinks
Enhanced protein mutational sampling using time-lagged variational autoencoders
☆30Updated 6 years ago
Alternatives and similar repositories for vde_metadynamics
Users that are interested in vde_metadynamics are comparing it to the libraries listed below
Sorting:
- ☆12Updated 4 years ago
- ☆73Updated 2 years ago
- Graph-based generative model☆25Updated 6 years ago
- ☆44Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆25Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- ☆63Updated 6 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Molecular docking with Alchemical Interaction Grids☆29Updated last month
- ☆37Updated 4 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 8 months ago
- ☆31Updated 6 years ago
- ☆16Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆20Updated 10 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
- 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
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- ☆14Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- ☆50Updated last year
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆21Updated 5 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 3 months ago
- Deep learning for compound price prediction☆19Updated 10 months ago
- ☆28Updated 2 years ago