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Cheminformatics and computational chemistry algorithms and workflows.
package tech.molecules.leet.chem;
import com.actelion.research.chem.ExtendedMolecule;
import com.actelion.research.chem.Molecule;
public class QueryFeatureUtils {
/**
*
*
* Removes the following restricting query features:
*
* Atoms:
*
*
* @param mol
*/
public static void removeNarrowingQueryFeatures(ExtendedMolecule mol) {
if(!mol.isFragment()) {
return;
}
for (int atom=0; atom