Cleaned up the code associated with assigning inchi values and default categories. This fixed a bug where many of the concentrations were being incorrectly reported (those associated with the 'organic' category were being bundled with uncategorized solvent).
Also resolved an issue where the math operations being performed on the concentrations where not appropriately calculated. (seems to have been math error). Now fixed and validated externally in the newly included parser notebook added to the tests directory. (this is not a fully developed debugger, but provides an easy way to manipulate the final csv dataframe based on inchi key). This notebook pulls out concentration information and associated calculations for model 1 density estimates (see #31 )
Cleaned up the code associated with assigning inchi values and default categories. This fixed a bug where many of the concentrations were being incorrectly reported (those associated with the 'organic' category were being bundled with uncategorized solvent).
Also resolved an issue where the math operations being performed on the concentrations where not appropriately calculated. (seems to have been math error). Now fixed and validated externally in the newly included parser notebook added to the tests directory. (this is not a fully developed debugger, but provides an easy way to manipulate the final csv dataframe based on inchi key). This notebook pulls out concentration information and associated calculations for model 1 density estimates (see #31 )
Style fixes and small syntax changes.