aspuru-guzik-group / kraken
Code to compute electronic and steric features to create a database of ligands and their properties
☆15Updated 3 years ago
Alternatives and similar repositories for kraken
Users that are interested in kraken are comparing it to the libraries listed below
Sorting:
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated last month
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated this week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- QM-based enzyme model generation and validation.☆12Updated 8 months ago
- MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…☆18Updated last month
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- ☆17Updated 6 months ago
- Store your chemical data in a single file!☆12Updated last week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 2 weeks ago
- Automated Transition States Builder☆11Updated last year
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- Collection of tools for computational chemists working in computer-aided drug design.☆17Updated 3 weeks ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆23Updated last month
- ☆10Updated 5 years ago
- Synthesis generative model☆40Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆11Updated 2 weeks ago
- ☆11Updated last year
- Simple User-Friendly Reaction Format☆17Updated 6 months ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆14Updated 9 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last week
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- metallocage construction and binding affinity calculations☆15Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- ☆18Updated last month