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molecular-electronic-structure

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theochem / iodata

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Python library for reading, writing, and converting computational chemistry file formats and generating input files.

json-schema molecular-dynamics computational-biology computational-chemistry molecular-simulation computational-physics molecular-dynamics-simulation file-converter quantum-chemistry file-conversion quantum-chemistry-programs data-parsing molecular-mechanics input-output file-format-converter file-formats theoretical-chemistry file-format-library quantum-chemistry-packages molecular-electronic-structure
  • Updated Sep 18, 2024
  • Python

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