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  1. pyBOILEDegg pyBOILEDegg Public

    Python 3 program to predict absorption/distribution characteristics of molecules in the human body through likelyhood of gastrointenstinal absorption and ability to cross the blood-brain-barrier.

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  2. dalspec dalspec Public

    Python program for extracting absorption spectrum information from TDDFT calculations using the Dalton code (http://www.daltonprogram.org/). In addition, the program extracts the corresponding tran…

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