https://github.com/biohacker0/estrogen_3d_molecules_automation
I have written scripts to automate the ligand, receptor preparation, generating isomers, converting those ismoer to 3d molecules and grid coordinate approximation in multiple scripts
https://github.com/biohacker0/estrogen_3d_molecules_automation
Last synced: 10 months ago
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I have written scripts to automate the ligand, receptor preparation, generating isomers, converting those ismoer to 3d molecules and grid coordinate approximation in multiple scripts
- Host: GitHub
- URL: https://github.com/biohacker0/estrogen_3d_molecules_automation
- Owner: biohacker0
- Created: 2023-10-03T15:08:14.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2023-10-03T16:37:14.000Z (almost 3 years ago)
- Last Synced: 2025-07-28T08:55:27.482Z (12 months ago)
- Language: Python
- Size: 1.03 MB
- Stars: 0
- Watchers: 1
- Forks: 1
- Open Issues: 0
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Metadata Files:
- Readme: README.md
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README
# Estrogen_3D_Molecules_Automation
I have written scripts to automate the ligand, receptor preparation, generating isomers, converting those ismoer to 3d molecules and grid coordinate approximation in multiple scripts
Features
Stereoisomer Generation: Automatically generate stereoisomers of input molecules to explore different conformations.
3D Molecule Conversion: Convert 2D molecular structures to 3D structures for accurate docking simulations.
Image Generation: Create visual representations of molecular structures for analysis and visualization.
Ligand and Receptor Preparation: Automate the preparation of ligand and receptor structures, including format conversion and optimization.
Grid Coordinate Approximation: Generate grid coordinates for docking simulations, making it easy to set up AutoDock Vina configuration files.
Config File Generator: Automatically generate configuration files for AutoDock Vina with predefined or user-defined parameters.