☆26Dec 4, 2019Updated 6 years ago
Alternatives and similar repositories for deep_scaffold
Users that are interested in deep_scaffold are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Oct 1, 2021Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 4 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- ☆64Mar 11, 2023Updated 3 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- ☆42Apr 21, 2022Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30May 29, 2021Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- ☆37Jan 8, 2021Updated 5 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 11 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Mar 20, 2022Updated 4 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Nov 13, 2022Updated 3 years ago
- ☆41Jul 8, 2023Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 2 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
- A deep learning framework for predicting chemical synthesis☆26Aug 12, 2024Updated last year
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆34Jul 5, 2024Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Dec 5, 2025Updated 3 months ago
- ☆26Jan 17, 2024Updated 2 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Jan 20, 2020Updated 6 years ago
- ☆30Mar 11, 2023Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- DeltaVina scoring function☆42Apr 7, 2017Updated 8 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated 8 months ago