kotori-y / pySmashLinks
Smash molecule and obtain significant fragments
☆19Updated 4 years ago
Alternatives and similar repositories for pySmash
Users that are interested in pySmash are comparing it to the libraries listed below
Sorting:
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 2 months ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- ☆27Updated 2 years ago
- ☆58Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆51Updated 6 months ago
- ☆25Updated 5 years ago
- ☆77Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆30Updated last year
- Conformer multi-instance machine Learning☆59Updated last month
- ☆31Updated 5 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Tools to train synthesis prediction models☆28Updated last year
- The graph-convolutional neural network for pka prediction☆90Updated last year
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- ☆21Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- ☆10Updated 2 years ago
- rdkit scripts making life easier☆75Updated last week
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- ☆31Updated 3 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆47Updated 5 years ago