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A fixed molecular charge for the molecule generation. (#73)
* A new function to set a fixed charge value Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * latest changes to the fixed charge method Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Fixed charge and element composition works test have to be added Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * More modular fixed charge routine Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * complete fixed charge routine Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Removed an unnessesary import Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * more convenient function name Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Worked in the suggested changes Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Added a changelog entry Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Changes a bug with an array type Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * removed left over print statements Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Implemented requested changes Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> * Added a new test to raise a ValueError Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de> --------- Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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