molecular-structures
Here are 58 public repositories matching this topic...
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Jul 13, 2018 - Jupyter Notebook
Open source molecular dynamics analysis tools for GROMACS
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Mar 13, 2020 - Shell
Responsive web app that returns possible structures isomers for an organic molecule.
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Oct 13, 2023 - JavaScript
Molecular substructure graph attention network for molecular property identification in drug discovery. This is the starting point for my thesis project and is the fork of a repository from the paper https://doi.org/10.1016/j.patcog.2022.108659
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May 20, 2024 - Python
Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars
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Apr 18, 2024 - Jupyter Notebook
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Oct 12, 2021
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Jul 13, 2020
My configuration for UCSF ChimeraX
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May 12, 2024
Extension for creating visualizations of distance restraints in PyRy3D Chimera Extension
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Oct 22, 2018 - Python
A set of tools for the acquisition and analysis of biological data.
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May 15, 2018 - Python
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
This repository contains all in-house command-line tools served in the MCCS protocol.
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Nov 20, 2023
Retrieve the molecules from the ChEBI site, and parse them and extract the information important for the execution of the Nauty mckay algorithm.
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Apr 19, 2022 - Python
PDBClean helps create a curated ensemble of molecular structures
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Apr 16, 2024 - Jupyter Notebook
Origin of LIFE Research Project.
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Jun 10, 2023
SubFormer-Spec: Implementation of the graph Spectral token with SubFormer architecture
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Apr 10, 2024 - Python
POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.
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Nov 30, 2023 - Python
Simple Package to calculate Molecular Weight of Compound with Brackets and Numbers.
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Dec 1, 2021 - Python
ADMET calculations from different research paper and a goal to make it memory efficent with ML implementations.
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Aug 27, 2023
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