zguo235 / bayesian_retroLinks
A bayesian retrosynthesis algorithm
☆13Updated 4 years ago
Alternatives and similar repositories for bayesian_retro
Users that are interested in bayesian_retro are comparing it to the libraries listed below
Sorting:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆26Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆28Updated last year
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- ☆12Updated 3 years ago
- RDKit code for the JCIM article☆16Updated 12 years ago
- ☆20Updated 2 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆18Updated 4 years ago
- ☆31Updated 5 months ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆20Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- cime public repository☆32Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆17Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Updated 6 years ago
- ☆12Updated 4 years ago
- ☆21Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆24Updated 5 months ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 2 months ago