3D-e-Chem / kripoLinks
Command line tool to generate Kripo fingerprints from Protein Data Bank files.
☆17Updated 3 years ago
Alternatives and similar repositories for kripo
Users that are interested in kripo are comparing it to the libraries listed below
Sorting:
- RDKit code for the JCIM article☆17Updated 12 years ago
- Flexible Artificial Intelligence Docking☆17Updated 5 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- ☆32Updated 9 months ago
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated 2 weeks ago
- Data repository for pkasolver☆12Updated 3 years ago
- Generative models of chemical data for PaccMann^RL☆13Updated 2 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- ☆17Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- ☆10Updated 6 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆10Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆14Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆12Updated 6 years ago
- cime public repository☆32Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 8 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 9 months ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Updated 4 years ago
- PCA and normal mode analysis of proteins☆20Updated last year
- Generative RNN for molecule de novo design☆20Updated 4 years ago