SeonghwanSeo / DeepDL
Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
☆19Updated last year
Alternatives and similar repositories for DeepDL:
Users that are interested in DeepDL are comparing it to the libraries listed below
- ☆25Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆56Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- The graph-convolutional neural network for pka prediction☆76Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆27Updated 4 months ago
- ☆22Updated 8 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆51Updated last month
- ☆27Updated last year
- ☆26Updated 2 years ago
- ☆19Updated 2 years ago
- ☆16Updated 2 years ago
- ☆24Updated 9 months ago
- ☆55Updated last year
- ☆26Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 11 months ago
- ☆73Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆17Updated 3 years ago
- ☆45Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆65Updated last week
- Tools to train synthesis prediction models☆23Updated 10 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆32Updated 2 years ago