uta-smile / RetroXpert
☆63Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for RetroXpert
- ☆52Updated last year
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆118Updated last year
- ☆44Updated 2 years ago
- Contains results and data from Augmented Transformer article☆34Updated 4 years ago
- ☆62Updated 6 months ago
- Papers about Structure-based Drug Design (SBDD)☆85Updated 2 weeks ago
- ☆48Updated 2 years ago
- generative model for drug discovery☆58Updated last year
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆46Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 7 months ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆140Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆35Updated 3 years ago
- ☆44Updated 2 months ago
- MCMG_V1☆69Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆126Updated 2 months ago
- Predicting Organic Reactivity with LocalTransform☆37Updated 4 months ago
- ☆66Updated 4 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆92Updated 2 months ago
- ☆85Updated 6 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- ☆134Updated last year
- Chemical-Reaction-Aware Molecule Representation Learning☆75Updated 2 years ago
- a novel DTA predition method using graph neural network☆70Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆28Updated 9 months ago
- A simple molecule fragmentation method.☆30Updated last year
- 3D_Molecular_Generation☆79Updated last year