knu-lcbc / RetroTRAE
Retrosynthetic prediction with Atom Environments
☆36Updated last year
Alternatives and similar repositories for RetroTRAE:
Users that are interested in RetroTRAE are comparing it to the libraries listed below
- ☆56Updated last year
- The graph-convolutional neural network for pka prediction☆73Updated last year
- ☆54Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆31Updated 2 years ago
- MGA☆42Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆39Updated 4 years ago
- An open library to work with pharmacophores.☆44Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆20Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated last year
- ☆56Updated 11 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆23Updated 11 months ago
- ☆53Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year
- ☆73Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆26Updated 7 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆46Updated 3 months ago
- ☆37Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- Thompson Sampling☆60Updated last month
- ☆29Updated last year
- ☆19Updated last year
- Open-source tool for synthons-based library design.☆73Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆68Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆58Updated 2 months ago
- ☆25Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year