Hi Team,
I have done some coding on the basis of your suggestion. My present code gives
me the Molecular Weight and Number of bonds present in SMILES. Now I want to
know other vital information like how many rings, double bonds and triple bonds
are present in SMILES. My code is as:
OBConversion obconv = new OBConversion();
obconv.SetInFormat("smi");
OBMol mol = new OBMol();
obconv.ReadString(mol, "Oc1ccc(Cl)c(C)c1");
System.Console.WriteLine(mol.GetMolWt());
System.Console.WriteLine(mol.NumBonds());
System.Console.ReadKey();
Please let me know how to code further to get other information as mentioned
above.
Thanks!
Regards,
Pranav Thakur
-----Original Message-----
From: [email protected] [mailto:[email protected]]
Sent: Tuesday, April 20, 2010 3:24 PM
To: Pranav Thakur
Cc: '[email protected]';
'[email protected]'
Subject: Antwort: [Open Babel] How to calcualate atom count and bond
unsigned int
ob_num_atoms (char *smiles)
{
OBMol mol;
OBConversion conv;
string tmpStr (smiles);
istringstream molstream (tmpStr);
unsigned int numatoms = 0;
conv.SetInAndOutFormats ("SMI", "SMI");
conv.Read (&mol, &molstream);
numatoms = mol.NumAtoms ();
return (numatoms);
}
is the basic skeleton to read a SMILES into an OBMol and get the atom
count.
FOR_BONDS_OF_MOL(bond, mol) // iterator access (see OBMolBondIter)
will give you an iterator over the bonds OBBond->GetBO gives you the
order. Then you can increment your counts per bond order.
Take a look at
http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBMol.shtml and the
examples at the bottom.
regards,
Ernst-Georg
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