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:
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 2 months ago
- ☆76Updated last year
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- ☆31Updated 5 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆26Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- ☆26Updated 5 years ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 3 months ago
- ☆20Updated 2 years ago
- ☆30Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- ☆24Updated 2 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 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 3 years ago
- ☆56Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆33Updated last year
- The graph-convolutional neural network for pka prediction☆79Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- MD pharmacophores and virtual screening☆33Updated last year