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Added new function getFPSmarts()
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ntk73 authored and johnmay committed Oct 6, 2016
1 parent 4ac5e5e commit 7a95b98
Showing 1 changed file with 20 additions and 0 deletions.
Original file line number Diff line number Diff line change
Expand Up @@ -502,6 +502,26 @@ private void considerNewFP(FP newFP) {
if (fp.iteration < newFP.iteration || fp.hashCode < newFP.hashCode) return;
fplist.set(hit, newFP);
}

/**
* Determines the structural fragment corresponding to particular FP object
* and returns it as SMARTS/SMILES notation.
* This function must be called immediately after calculate() function since it uses the
* internal state of CircularFingerprint object.
*
*
* @param fp the fingerprint
* @return the fragment as smarts/smiles
*/
public String getFPSmarts(FP fp)
{
int n = fp.atoms.length;
String atStr[] = new String[n];
String indStr[] = new String[n];

//TODO
return null;
}

// ------------ molecule analysis: cached cheminformatics ------------

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