NTU-MedAI / MolFrag
Obtain and organize all feasible fragmentation of molecular methods
☆29Updated last year
Alternatives and similar repositories for MolFrag:
Users that are interested in MolFrag are comparing it to the libraries listed below
- The graph-convolutional neural network for pka prediction☆70Updated last year
- ☆56Updated 10 months ago
- ☆53Updated last year
- The official repository of Uni-pKa☆42Updated last month
- 3D_Molecular_Generation☆80Updated last month
- ☆25Updated 9 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆33Updated last week
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆26Updated last year
- Retrosynthetic prediction with Atom Environments☆36Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆57Updated 10 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 8 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆43Updated this week
- ☆72Updated last year
- ☆48Updated last year
- ☆41Updated last month
- Chemical reaction data cleaning☆30Updated 2 years ago
- Diffusion-based molecule conformer generation☆38Updated 8 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- ☆18Updated last year
- A simple molecule fragmentation method.☆30Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- ☆56Updated last year
- ☆34Updated 11 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 6 months 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.☆25Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆63Updated last year