aspuru-guzik-group / stoned-selfiesLinks
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
☆129Updated 11 months ago
Alternatives and similar repositories for stoned-selfies
Users that are interested in stoned-selfies are comparing it to the libraries listed below
Sorting:
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- ☆65Updated 2 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆78Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 9 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- ☆103Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- ☆90Updated last year
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆182Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆174Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- 3D molecular fingerprints☆131Updated 6 months ago
- ☆74Updated 2 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆189Updated last year
- The official repository of Uni-pKa☆65Updated 4 months ago
- ☆91Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆81Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated last week
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆79Updated last year
- DeepSMILES - A variant of SMILES for use in machine-learning☆139Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 7 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago