molecules
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GNN trained on the ZINC dataset (graph-level regression)
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Apr 26, 2024 - Jupyter Notebook
This is just a follow along tutorial from a blog where I got introduced to the atomic-design principles and tried to test it on with React. credits: https://dev.to/sanfra1407/how-to-organize-your-components-using-the-atomic-design-dj3#atomic-design
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Jul 12, 2021 - TypeScript
MCUL simplifies the logic behind organizing atoms into molecules
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May 7, 2021 - JavaScript
A web page that displays 3-dimensional ball and stick models of various molecules.
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Dec 3, 2021 - HTML
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).
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Mar 20, 2021 - Shell
Notebooks used for content of youtube @chemicalstories channel videos
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Jun 8, 2023 - Jupyter Notebook
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.
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Nov 2, 2020 - C++
Windows 10 Stand-Alone Application: Create SVG Biology Drawings
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Jan 15, 2019 - JavaScript
Deep spatial learning with molecular vibration. Journal of Membrane Science & NeurIPS ML4M.
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Nov 16, 2020 - Python
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.
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Jun 6, 2022 - Python
hacked code to bicluster molecules using rdkit and scikitlearn
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Jan 18, 2018 - Python
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.
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Mar 31, 2022 - C++
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.
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May 3, 2024 - Python
A JavaScript library for building atomic interfaces with vertical and horizontal micro-frontends
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Jul 26, 2020 - JavaScript
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