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Current File : /usr/ports/science/py-qcengine/pkg-descr
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum
chemistry.

Currently available compute backends for single results are:
* Quantum Chemistry:
  * Psi4
* AI Evaluation:
  * TorchANI
* Molecular Mechanics:
  * RDKit

Youez - 2016 - github.com/yon3zu
LinuXploit