Fréchet ChemNet Distance: A quality measure for generative models for molecules
☆92Apr 1, 2024Updated 2 years ago
Alternatives and similar repositories for FCD
Users that are interested in FCD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10Mar 27, 2025Updated last year
- Fréchet ChemNet Distance on PyTorch☆53Mar 22, 2019Updated 7 years ago
- Benchmarks for generative chemistry☆536Feb 11, 2024Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆145Feb 16, 2024Updated 2 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆994Jul 8, 2024Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- OSRA source from http://cactus.nci.nih.gov/osra/☆39Aug 7, 2013Updated 13 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆374Dec 8, 2021Updated 4 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 6 years ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated 2 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A lightweight visualization tool for molecules and their properties☆16Sep 19, 2017Updated 9 years ago
- ☆15Sep 14, 2021Updated 5 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated 2 years ago
- ☆14Mar 7, 2024Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Generative Tensorial Reinforcement Learning (GENTRL) model☆641Jul 25, 2024Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆203Jan 27, 2022Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- Platforms to predict reactivity for substitution reactions.☆23May 8, 2021Updated 5 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆15Jun 20, 2018Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Repo hosting the MetFrag website☆11Apr 6, 2026Updated 6 months ago
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 5 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆250Apr 13, 2023Updated 3 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 13 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 4 years ago
- Overview of published generative models that produce molecules☆15Jan 16, 2020Updated 6 years ago