connorcoley / scscoreLinks
☆110Updated 4 years ago
Alternatives and similar repositories for scscore
Users that are interested in scscore are comparing it to the libraries listed below
Sorting:
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- ☆77Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆181Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆85Updated last year
- ☆63Updated 2 years ago
- ☆67Updated 5 years ago
- LillyMol Public Code☆129Updated 4 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Thompson Sampling☆78Updated 8 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆154Updated 2 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- ☆86Updated 7 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆96Updated 2 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Benchmark set for relative free energy calculations.☆118Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 4 months ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆53Updated 5 years ago
- Refined and extended version of ChemTS☆120Updated 5 months ago
- ☆45Updated 5 years ago