aspuru-guzik-group / stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
☆123Updated 5 months ago
Alternatives and similar repositories for stoned-selfies:
Users that are interested in stoned-selfies are comparing it to the libraries listed below
- A script to run structural alerts using the RDKit and ChEMBL☆135Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆154Updated 5 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆89Updated 4 years ago
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆72Updated last year
- Baselines models for GuacaMol benchmarks☆137Updated 11 months ago
- pythonic interface to virtual screening software☆86Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆163Updated last month
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆57Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆161Updated 6 months ago
- ☆56Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 5 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- ☆121Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- ☆69Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last year
- ☆77Updated 11 months ago
- ☆94Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆112Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 9 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆57Updated last month
- ☆70Updated 5 months ago
- Benchmark set for relative free energy calculations.☆103Updated 8 months ago
- Kinase-focused fragment library☆64Updated this week
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆76Updated 8 months ago
- Δ-QML for medicinal chemistry☆98Updated last year