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1. shift_calculations shift_calculations Public

   All my results about chemical shift calculations including jupyter Notebooks for ab- initio structure optimisation and chemical shift calculation

   Jupyter Notebook 1

2. SigmaCCS SigmaCCS Public

   Forked from zmzhang/SigmaCCS

   Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification

   Jupyter Notebook

3. promptgenerator promptgenerator Public

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4. pyscf pyscf Public

   Forked from pyscf/pyscf

   Python module for quantum chemistry

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5. dcode dcode Public

   13C chemical shift calculation using dcode

   Jupyter Notebook

6. lacan lacan Public

   Forked from dehaenw/lacan

   LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering

   Jupyter Notebook