choderalab / drug-gymLinks
Reinforcement learning environments for drug discovery
☆18Updated 11 months ago
Alternatives and similar repositories for drug-gym
Users that are interested in drug-gym are comparing it to the libraries listed below
Sorting:
- ☆13Updated last month
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated last month
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Make valid molecular graphs!☆22Updated last year
- ☆19Updated 2 years ago
- Machine learning architectures for the OpenADMET project☆11Updated this week
- Utilities for working with the RDKit☆20Updated 8 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 7 months ago
- Bayesian Optimization with Pretrained Protein Sequence Models☆54Updated 11 months ago
- Access to data for workshops and extended tests of MDAnalysis.☆18Updated 10 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Run OpenMM with forces provided by any Python program☆36Updated 7 months ago
- ☆37Updated last year
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆17Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- ☆19Updated last year
- Tautomer ratios in solution☆26Updated 3 years ago
- Machine Learning dataset splitting for life sciences.☆30Updated last year
- faster docking☆19Updated 4 years ago
- ☆25Updated 2 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆18Updated 2 months ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆25Updated 2 weeks ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆17Updated last month
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 months ago
- Deep learning for compound price prediction☆19Updated 11 months ago