/tools

Bokehmol is a library that offers custom extensions for plotting molecules interactively using the Bokeh framework. It allows users to render molecular depictions on-the-fly from SMILES representations, facilitating easier visualization in web applications.

ECFP-Sort-and-Slice provides a method for transforming RDKit molecular objects into vectorial extended-connectivity fingerprints using a novel Sort & Slice approach. It includes datasets for various molecular property prediction tasks and facilitates feature extraction for machine learning applications in molecular chemistry.

molmetrics is a Python tool designed to assess 3D molecular structures by providing various metrics. It allows users to evaluate the validity and uniqueness of molecular structures and calculate bond length distributions, making it useful for molecular analysis and simulations.

This repository contains resources and tutorials related to Cheminformatics, aimed at helping users understand and apply various molecular modeling techniques. It includes Jupyter notebooks and utilities that facilitate molecular property prediction and design.

QRCI is a tool that calculates the Quantitative Ring Complexity Index, which profiles the topology and diversity of ring systems in molecules. It is useful for molecular design and optimization by providing insights into the complexity and characteristics of chemical structures.