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elrotador
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Manipulations on molecular geometries in Python

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elrotador
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grindhold d4dcb4f644 added requirements.txt 5 yıl önce
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requirements.txt d4dcb4f644 added requirements.txt 5 yıl önce
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README.md

elrotador

Performs simple geometrical deformations on molecular geometries

Please note that this module is the result of a hobbyist application and merely supports what I need for my own studies. Elrotador does not aim to be a full-fledged generic solution for performing manipulations on molecular geometries.

Features

  • Alter bond length
  • Alter dihedral
  • Read CML
  • Write XYZ
  • Write Psi4 input format

Limitations

  • Manipulations may only be done in non-cyclical parts of the molecule