zguo235 / bayesian_retroLinks
A bayesian retrosynthesis algorithm
☆14Updated 5 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 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆11Updated 4 years ago
- ☆28Updated 2 years ago
- ☆10Updated 4 years ago
- Synthetic Bayesian Classification☆49Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- cime public repository☆32Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆17Updated 4 years ago
- ☆21Updated 2 years ago
- ☆22Updated 2 years ago
- ☆23Updated 5 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
- Tool for mining structure-property relationships from chemical datasets☆16Updated 3 weeks ago
- Molecular SMILE generation with recurrent neural networks☆21Updated 7 months ago
- ☆32Updated 9 months ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆29Updated 3 weeks ago
- ☆22Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 3 weeks ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- ☆12Updated 5 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 10 months ago