chemistry-molecule

Python program for modelling and simulating polymers.

The Python 3 version of mol2chemfig package. 🛠️pip install mol2chemfigPy3

A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physical Tensors prediction.

A trivial demo of chemical regioselectivity prediction via machine learning

A Unity program to identify the VSPER shape of a molecular compound. Custom C++ backend library to identify the shapes of the molecules and a Unity C# frontend

A Python tool for accessing a comprehensive, offline database of elements, isotopes, and chemical properties. Built for students, developers,and researchers.

A collection of chemistry api and tools for learners

Calculation of electric-field-based steric (Sterimol) parameters.

Discover a treasure trove of meticulously crafted chemistry notes covering a wide spectrum of topics, from fundamental principles to advanced concepts. The repository delves into organic, inorganic, physical chemistry offering practical experiments and vivid diagrams to enhance understanding.

Fortran code for a computational chemistry simulation

Chrome extension displaying a chemistry molecule on new tab pages.

EnSort is a chemically aware toolkit for analyzing molecular structure ensembles. It reconstructs molecular topology, identifies functional groups and interaction motifs, and provides powerful search, visualization, filtering, and ranking tools for docking poses, MD trajectories, and quantum chemistry conformers.

GöNEB - a robust Nudged Elastic Band implementation for "göneral" chemistry

Takes Chemical Equations And Correctly Balances It. It also calculates NOX

A Chromium extension renders SMILES code inside code blocks into structures inline using [SmilesDrawer](https://reymond-group.github.io/smilesDrawer/).

Educational web application for the viewing of valence bond orbitals