SeonghwanSeo / DeepDLLinks
Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
☆24Updated 3 months ago
Alternatives and similar repositories for DeepDL
Users that are interested in DeepDL are comparing it to the libraries listed below
Sorting:
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆26Updated last year
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- ☆77Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- Tools to train synthesis prediction models☆28Updated last year
- ☆23Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- ☆56Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆29Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- ☆21Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- ☆47Updated 5 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated last month
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆27Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- ☆59Updated 2 years ago
- ☆17Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆25Updated 6 years ago