Code developed at Marianski Research Group

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CarPpy - Carbohydrate Parser

This python packages interfaces the user and quantum chemistry code (G16, FHIaims) in simulations and data analysis. It is able to analyze the topology of carbohydrates, assign the ring pucker, type and orientation of glycosidic bonds, plot IR spectra, and much more. It also automates search protocols and uses Genetic Algorithm to sample conformational space. Full documentation is available here.

NRT Python workshop

Notebooks from the first workshop on python organized as a part of NRT-URoL: Nanoscience Connected to Life.

Marianski Lab

CUNY Hunter College
695 Park Ave
North Building
HN-1319A
New York, NY 10065