aspuru-guzik-group / krakenLinks
Code to compute electronic and steric features to create a database of ligands and their properties
☆17Updated 3 years ago
Alternatives and similar repositories for kraken
Users that are interested in kraken are comparing it to the libraries listed below
Sorting:
- Calculate Sterimol Parameters from Sructure Input/Output Files☆22Updated 2 months ago
- Draw molecules with plotly!☆48Updated 4 months ago
- 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 11 months ago
- Collection of tools for running MD, QM, and QM/MM calculations☆18Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆35Updated last week
- A package for all physics based/related models☆53Updated 11 months ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆19Updated this week
- ☆147Updated 11 months ago
- Diffusion model for transition state prediction☆37Updated last year
- QM-based enzyme model generation and validation.☆14Updated 11 months ago
- MLP training for molecular systems☆49Updated last week
- MACE-OFF23 models☆42Updated 6 months ago
- ☆20Updated 5 months ago
- Example scripts using the CSD Python API☆75Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 11 months ago
- ☆11Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- AIMNet-NSE model☆45Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆63Updated 10 months ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- rule-based virtual polymer library generator☆41Updated 3 weeks ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆112Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 3 months ago
- ☆50Updated 11 months ago