aspuru-guzik-group / kraken
Code to compute electronic and steric features to create a database of ligands and their properties
☆14Updated 3 years ago
Alternatives and similar repositories for kraken:
Users that are interested in kraken are comparing it to the libraries listed below
- QM-based enzyme model generation and validation.☆11Updated 6 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆12Updated 2 weeks ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆10Updated 5 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…☆17Updated this week
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated 3 weeks ago
- Automated Transition States Builder☆11Updated last year
- ☆16Updated 5 months ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Store your chemical data in a single file!☆12Updated this week
- A Python package for data-mining the QM9 dataset☆16Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated last week
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).☆10Updated 2 years ago
- Depiction of Potential Energy Surfaces☆11Updated 5 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆22Updated last month
- Collection of tools for computational chemists working in computer-aided drug design.☆17Updated this week
- Quick and dirty protonation☆16Updated 2 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 5 months ago
- Package for consistent reporting of relative free energy results☆38Updated 2 months ago
- Synthesis generative model☆39Updated last year
- fastsolv python package, website, and paper code☆16Updated this week
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆14Updated 7 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆38Updated 11 months ago
- ☆11Updated last year
- 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…☆52Updated 10 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month