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:
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆27Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆26Updated 2 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆33Updated last year
- ☆21Updated 4 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- ☆26Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- ☆13Updated 2 weeks ago
- ☆9Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- cime public repository☆33Updated 2 years ago
- ☆45Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 11 months ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆13Updated 3 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- ☆13Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- ☆17Updated 4 years ago
- ☆17Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- ☆25Updated 3 years ago