josejimenezluna / delftaLinks
Δ-QML for medicinal chemistry
☆102Updated 2 months ago
Alternatives and similar repositories for delfta
Users that are interested in delfta are comparing it to the libraries listed below
Sorting:
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 2 months ago
- AIMNet-NSE model☆43Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- 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
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆125Updated this week
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- psi4+RDKit☆101Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆114Updated this week
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated last week
- A package for all physics based/related models☆52Updated 10 months ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆73Updated last month
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- 📐 Symmetry-corrected RMSD in Python☆98Updated 2 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
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆105Updated last week
- ☆143Updated 10 months ago
- The official repository of Uni-pKa☆63Updated 3 months ago
- A Python package for calculating molecular features☆175Updated 2 months ago
- ☆65Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 8 months ago