josejimenezluna / delfta
Δ-QML for medicinal chemistry
☆98Updated last year
Alternatives and similar repositories for delfta:
Users that are interested in delfta are comparing it to the libraries listed below
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆101Updated last month
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆75Updated 11 months ago
- Simple, lightweight package for genetic algorithms on molecules☆53Updated 5 months ago
- psi4+RDKit☆100Updated 2 years ago
- pythonic interface to virtual screening software☆86Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆65Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆165Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated last week
- OpenMM plugin to interface with PLUMED☆66Updated last month
- ☆64Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆88Updated last week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆172Updated 8 months ago
- ☆130Updated 7 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 8 months ago
- Synthetic Bayesian Classification☆41Updated 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 11 months ago
- ☆84Updated last year
- Benchmark set for relative free energy calculations.☆105Updated 10 months ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- An interoperable Python framework for biomolecular simulation.☆107Updated 3 weeks ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆79Updated 2 months ago
- Machine learning predictions of bond dissociation energy☆59Updated 7 months ago
- AIMNet-NSE model☆42Updated last year