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:
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- ☆76Updated 2 years ago
- ☆58Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆23Updated last month
- The graph-convolutional neural network for pka prediction☆89Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 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
- ☆27Updated 2 years ago
- ☆25Updated 5 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆30Updated last year
- ☆21Updated 2 years ago
- ☆31Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆31Updated 5 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- ☆17Updated 4 years ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- Conformer multi-instance machine Learning☆59Updated last month
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆35Updated 4 months ago
- MGA☆44Updated 4 years ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- ☆40Updated 7 months ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago