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Update README.md
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README.md
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---
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title: README
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</div>
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##
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- Quantum Mechanics: 19443 ligands, curated and refined
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- Molecular Dynamics: 16972 simulated protein-ligand structures, 10 ns each
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- AI: pytorch dataloaders, 2 base line models for MD and QM
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##
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We are a drug discovery community project :hugs:
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- highest possible accuracy for ligand molecules
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- represent the systems dynamics in reasonable timescales
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![Alt text](logo.jpg?raw=true "MISATO")
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##
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Want to get hands-on for drug discovery using AI?
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- MD (133 GiB)
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- QM (0.3 GiB)
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- electronic densities (6 GiB)
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- MD restart and topology files (55 GiB)
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---
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title: README
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emoji: π
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</div>
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## π Where we are:
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- Quantum Mechanics: 19443 ligands, curated and refined
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- Molecular Dynamics: 16972 simulated protein-ligand structures, 10 ns each
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- AI: pytorch dataloaders, 2 base line models for MD and QM
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## βοΈ Vision:
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We are a drug discovery community project :hugs:
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- highest possible accuracy for ligand molecules
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- represent the systems dynamics in reasonable timescales
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![Alt text](logo.jpg?raw=true "MISATO")
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## π Community
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Want to get hands-on for drug discovery using AI?
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- MD (133 GiB)
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- QM (0.3 GiB)
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- electronic densities (6 GiB)
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- MD restart and topology files (55 GiB)
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