PyMolDis

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A Python suite for Molecular Discovery using Quantum Chemistry Big Data


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View the Project on GitHub surajitdas09/pymoldis_templete

Content:

Tutorial-1. STG
>1.1 xyz -> STG Tutorial-2. XPS
Tutorial-3. NMR

1. Tutorials for STG calculations

1.1 xyz_file –> STG

s1=df['S1_ADC2(eV)]

Tutorial-2: Tutorials for XPS calculations

Adding soon

Tutorial-3: Tutorials for NMR calculations

Adding soon