A Comprehensive Topological Complexity Indicator for Small Molecules

Python library for optimizing molecular structures and determining chemical reaction pathways.

Generate 3D transition state geometries with GNNs

Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)

Various scripts for quantum chemistry (mainly ORCA)

Template-directed automatic generation of transition state structures.

Automated Transition States Builder

Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm

Code for "AmorProt: Amino Acid Molecular Fingerprints Repurposing-based Protein Fingerprint" (https://doi.org/10.1021/acs.biochem.3c00253)

calculating the symmetry of organic molecules

Conformer search for transition states

Locate TS based on RMSD-PP method

Fix for erroneous chemical reaction RDF files, as well as conversion to csv

Find symmetry point group of molecules

Scientific Python for Processing EGaIn and CP-AFM Data

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers