Pinned Repositories
dalspec
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 transition dipole moments and creates files in the .bild format for visualisation with UCSF Chimera (https://www.cgl.ucsf.edu/chimera/).
pyBOILEDegg
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.
bfmilne's Repositories
bfmilne/dalspec
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 transition dipole moments and creates files in the .bild format for visualisation with UCSF Chimera (https://www.cgl.ucsf.edu/chimera/).
bfmilne/pyBOILEDegg
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.