Psi Phi Quantum Mechanics

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1. ppqm ppqmPublic

   Enable cheminformatics and quantum chemistry

   Python 78 17

2. fitting fittingPublic

   This repository contains datasets and helper scripts for reparametrization of SQM methods.

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3. ppqm_fortran ppqm_fortranPublic

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4. dataset-qm9 dataset-qm9Public

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5. dataset-proton-affinity dataset-proton-affinityPublic

   Dataset for proton affinity of small molecules. Based on http://gdb.unibe.ch/downloads/

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6. hpce_utils hpce_utilsPublic archive

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