Browser-based WebGL molecule renderer with the goal of producing figures that are as attractive as they are practical.

Boilerplate code for React App using TypesScript!

MCUL simplifies the logic behind organizing atoms into molecules

A web page that displays 3-dimensional ball and stick models of various molecules.

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

Bash Script to iterate through .TIF Images in a folder and run the OSRA program to attempt to convert the TIF images into ChemDraw files (.CDXML).

Notebooks used for content of youtube @chemicalstories channel videos

The Gnome Chemistry Utils provide some programs and library containing GTK widgets and some C++ classes related to chemistry. This is a migrated clone of the project's subversion repository. Upstream is not active anymore, but the program is still widely used. So please feel free to grab these sources and continue the project.

hacked code to bicluster molecules using rdkit and scikitlearn

Employ Nextflow to run parallel computational chemistry tasks

🧪 Repository of website for creation of 3d atom modeles

MoleKing_util is a Python module written in C++ with pybind11. This module contains several useful classes for those who program python scripts aimed at theoretical chemistry.

A collection of atomic and molecular equations, properties and graphs

Molecular size calculation based on ellipsoid fitting over N conformers

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.

A JavaScript library for building atomic interfaces with vertical and horizontal micro-frontends

Мобильный справочник химических соединений

Windows 10 Stand-Alone Application: Create SVG Biology Drawings

Deep spatial learning with molecular vibration. Journal of Membrane Science & NeurIPS ML4M.

Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.