gashawmg / Molecular-fingerprints
Generate molecular fingerprints using RDKit
☆21Updated last year
Related projects ⓘ
Alternatives and complementary repositories for Molecular-fingerprints
- rdkit scripts making life easier☆60Updated 3 weeks ago
- All the handy little scripts for cheminformatics related projects☆32Updated last year
- MGA☆42Updated 3 years ago
- ☆71Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆30Updated 2 years ago
- ☆16Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆102Updated 5 months ago
- ☆62Updated 3 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- ☆55Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- The graph-convolutional neural network for pka prediction☆64Updated 10 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- ☆10Updated last year
- ☆53Updated last year
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆69Updated 4 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆54Updated 8 months ago
- ☆49Updated 10 months ago
- Multi-instance ML for ligand bioactivity prediction☆54Updated 3 months ago
- ☆16Updated 2 years ago
- ☆19Updated last year
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- Diffusion-based molecule conformer generation☆37Updated 6 months ago
- Python tool for generate fingerprints of a molecule☆72Updated 7 months ago
- An integrated negative design python library for desirable HTS/VS database design☆43Updated last year
- ☆30Updated 4 years ago