An exploration of the state of the art in the application of data science to quantum chemistry.

Fortran 2003 code to generate molecular spectra, partition functions, lifetimes, cooling functions etc using ExoMol line lists

A CIF file finalizer for small molecule crystallography with as much automation as possible.

Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implementation of OpenAI's GPT-2 transformer decoder model

cebeconf: A package of machine-learning models for predicting 1s-core electron binding energies of CONF atoms in organic molecules.

Radient turns many data types (not just text) into vectors for similarity search, clustering, regression analysis, and more.

Molecular Processing Made Easy.

A uni project developped to take an organic molecule written in SMILES and give back the point group

Calculate density and temperature from observed molecular lines (CO, HCN, HNC, HCO+ etc)

Mappring properties to molecules in QM7-X

Streamlit Component for creating Speck molecular structures within Streamlit Web app.

Working with molecular structures in pandas DataFrames

Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

DynEMol: tools for studying Dynamics of Electrons in Molecules

Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.

GNN trained on the ZINC dataset (graph-level regression)

An enterprise react-native template application showcasing - Testing strategy, Global state management, middleware support, a network layer, component library integration, localization, navigation configuration and CI

Optimized geometries of single molecules

Molecular fragments and inorganic ligands for rapidly building structures