A SMILES-based encoder-decoder architecture for molecular scaffold decoration
☆83May 8, 2020Updated 6 years ago
Alternatives and similar repositories for reinvent-scaffold-decorator
Users that are interested in reinvent-scaffold-decorator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- ☆180Apr 22, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆43Apr 21, 2022Updated 4 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- ☆377May 24, 2025Updated last year
- ☆42Nov 10, 2020Updated 5 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆192Dec 5, 2025Updated 9 months 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.
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 7 years ago
- ☆15Jul 5, 2022Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆99Aug 25, 2021Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆69Nov 13, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 6 months ago
- ☆138Nov 6, 2022Updated 3 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 De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆373Dec 8, 2021Updated 4 years ago
- ☆69Oct 11, 2022Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- CReM: chemically reasonable mutations framework☆285Aug 28, 2026Updated last week
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆68Mar 11, 2023Updated 3 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Feb 9, 2023Updated 3 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- ☆17Mar 23, 2021Updated 5 years ago
- ☆22Jan 5, 2025Updated last year
- Novel molecules from a reference shape!☆83Jan 30, 2024Updated 2 years ago