PKUMDL-AI / AutoSynRoute
☆42Updated 4 years ago
Related projects: ⓘ
- ☆93Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- ☆58Updated 3 months ago
- ☆51Updated 10 months ago
- Contains results and data from Augmented Transformer article☆33Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆61Updated 8 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆18Updated 8 months ago
- ☆41Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆52Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆55Updated last year
- graph generative model for molecule☆36Updated 4 years ago
- ☆55Updated 6 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆36Updated 7 months ago
- ☆70Updated last year
- ☆23Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- ☆45Updated 9 months ago
- MGA☆40Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆17Updated last year
- ☆25Updated 4 years ago
- 3D_Molecular_Generation☆72Updated 10 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆78Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆36Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆33Updated 3 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆26Updated 5 years ago
- ☆47Updated 9 months ago