choderalab / drug-gymLinks
Reinforcement learning environments for drug discovery
☆18Updated last year
Alternatives and similar repositories for drug-gym
Users that are interested in drug-gym are comparing it to the libraries listed below
Sorting:
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- ☆15Updated 5 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Model Evaluation Toolkit☆27Updated 6 years ago
- Access to data for workshops and extended tests of MDAnalysis.☆19Updated last year
- Utilities for interacting with PubChem☆18Updated 10 years ago
- ☆21Updated 2 years ago
- Utilities for working with the RDKit☆20Updated 9 years ago
- Computational Chemistry☆24Updated 5 months ago
- A Python toolbox to work with molecular similarity☆43Updated 3 months ago
- Run OpenMM with forces provided by any Python program☆37Updated 11 months 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…☆55Updated last year
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆23Updated 6 months ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆18Updated last year
- Hückel model + JAX☆13Updated 3 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆20Updated 2 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- Python script to lookup pKa values☆26Updated 3 months ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆18Updated 2 years ago
- ☆28Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- ☆38Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated last week
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated last year