Super-fast Distortion Interaction analysis( or Activation strain analysis ) with aimnet2 calculator
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Updated
May 15, 2024 - Jupyter Notebook
Super-fast Distortion Interaction analysis( or Activation strain analysis ) with aimnet2 calculator
Docker images for the running the HADDOCK system for predicting the structure of biomolecular complexes.
Nomalizing flows for orbita-free DFT
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All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
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Fast and simple way to electronic structure methods.
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AI-enhanced computational chemistry
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A collection of scripts. Mostly computational chemistry.
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
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