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☆54Feb 27, 2022Updated 4 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- ☆178Apr 22, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- 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 12 years ago
- ☆373May 24, 2025Updated last year
- ☆42Nov 10, 2020Updated 5 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- ☆26Dec 4, 2019Updated 6 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…☆190Dec 5, 2025Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆14Jul 5, 2022Updated 3 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 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
- ☆136Nov 6, 2022Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years 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.
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- Deep Reinforcement Learning for de-novo Drug Design☆368Dec 8, 2021Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆68Oct 11, 2022Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- CReM: chemically reasonable mutations framework☆270Mar 17, 2026Updated 2 months ago
- ☆69Mar 11, 2023Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆17Mar 23, 2021Updated 5 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- ☆22Jan 5, 2025Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆74May 20, 2026Updated last week
- An integrated negative design python library for desirable HTS/VS database design☆45Feb 9, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago