Theoretical and Computational Chemist, specializing in DFT-based computational drug design. University of Reading Department of Chemistry.
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University of Reading
- Reading, UK
- https://www.reading.ac.uk/chemistry/staff/dr-mauricio-cafiero
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Many-body-input-files
Many-body-input-files PublicJupyter notebooks for creating Gaussian input files for 2 and 3 body interaction energies between active site amino acid residues and a ligand. Can by adapted/used for any 2 and 3 body calculations.
Jupyter Notebook
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MolecularGPTandRNN
MolecularGPTandRNN PublicA character RNN model and a GPT model for reading molecular SMILES strings, and generating new SMILES strings based on learned molecular language.
Jupyter Notebook
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ChemistryAutoencoders_and_GenerativeModels
ChemistryAutoencoders_and_GenerativeModels PublicA collections of basic autoencoders and Generative models for chemistry
Jupyter Notebook
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