aspuru-guzik-group / krakenLinks
Code to compute electronic and steric features to create a database of ligands and their properties
☆18Updated 3 years ago
Alternatives and similar repositories for kraken
Users that are interested in kraken are comparing it to the libraries listed below
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- ☆38Updated last month
- Calculate Sterimol Parameters from Sructure Input/Output Files☆22Updated 3 months ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆20Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 3 weeks ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- An automated framework for generating optimized partial charges for molecules☆39Updated last week
- Example scripts using the CSD Python API☆76Updated this week
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated this week
- ☆51Updated last year
- fastsolv python package, website, and paper code☆31Updated last week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- A package for all physics based/related models☆53Updated 11 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆67Updated 3 months ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- ☆20Updated 6 months ago
- tmQM dataset files☆53Updated 5 months ago
- rule-based virtual polymer library generator☆43Updated this week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated 3 weeks ago
- Draw molecules with plotly!☆49Updated 5 months ago
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- Package for consistent reporting of relative free energy results☆39Updated this week
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated this week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- ☆60Updated 2 weeks ago