This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)
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Updated
Oct 2, 2024 - Jupyter Notebook
This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)
Scipion framework plugin for the use of tools provided by Schrodinger software suite
A python package for computer-aid drug design.
Schrödinger's Wave Function Visualization
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
Solve the 1d time-dependent residual Schrödinger equation numerically
An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.
Scattering on a Lennard-Jones potential, cross-section computation.
Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.
MIRROR of https://codeberg.org/catseye/Schroedingers-Game-of-Life : Conway's Game of Life meets Schrödinger's Cat
Pilot, Hasty, but Amazing Schrodinger Equation Solution
Quantum to Molecular Mechanics (Q2MM)
Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
Schrödinger-like simulator of quantum computers
Solving Schrodinger Equation Numerically
This repository contains Python 3 scripts for simulating the passage of a 2D Gaussian wave packet through a double slit. For this, the 2D Schrödinger equation is solved using the Crank-Nicolson numerical method.
The Schrödinger's Reaction | Like or Dislike is just the matter of perspective
physics and science projects in python
Easy to use Schrödinger equation solver
Computes the electronic band structure of Zinc Blende semiconductor
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