kotori-y / pySmashLinks
Smash molecule and obtain significant fragments
☆18Updated 4 years ago
Alternatives and similar repositories for pySmash
Users that are interested in pySmash are comparing it to the libraries listed below
Sorting:
- ☆27Updated 2 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆20Updated 4 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆73Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆30Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆25Updated 5 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆76Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆33Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆20Updated 2 years ago
- ☆31Updated 5 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆93Updated 6 months ago
- ☆46Updated 4 years ago
- ☆30Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆33Updated last year
- All the handy little scripts for cheminformatics related projects☆34Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago