wardrush / organic-synthesis Goto Github PK

//This is function is supposed to add all the atoms together and read in the mw values from the element file and add those togehter
double Molecule::calculateMolecularWeight()
{
return 0;
}

//IsOrganic() - Molecule function to determine whether or not the given atomic identifier
is an organic one

// After a SMILES is processed take the resultant molecule and add hydrogen where necessary
fillInHydrogens();

Develop this function -
//pre: molecule is a valid SMILES notation i.e. CC(CCC(C)=O)C which is 5-methyl-2-oxohexane

//post: a vector is returned that contains each chain and the point it branches off of
//i.e. [CCC, -1], [CCC(C)=O, 1]
std::vector filterBranching(std::string molecule);

SEE DEVELOPMENTDRIVER FOR MORE INFO.

// Using the molecule structure generate a unique SMILES
http://pubs.acs.org/doi/pdf/10.1021/ci00062a008 <-- incredibly useful document.
convertToSmiles();

// Take a valid simplified SMILES like CC[He+2]CC=O and convert it to molecule format
convertToMolecule(std::string simpleSMILES);

I want to create a series of SMILES to throw at the parser that we are making in order to determine if it works for side conditions. I do not know how to use one cpp file to refer to another one

SMILES_parser_testingsuite.zip

P.S. Feel free to ignore the Visual Studio specific .sln files