SeonghwanSeo / DeepDLLinks
Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
☆19Updated 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☆37Updated 2 years ago
- ☆26Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated 2 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆20Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- ☆24Updated 2 years ago
- ☆76Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- ☆25Updated 5 years ago
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆46Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆43Updated 5 years ago
- ☆25Updated 11 months ago
- ☆27Updated 2 years ago
- ☆17Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated 2 years ago
- ☆26Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 weeks ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago