BioJava:CookBook:PDB:ligands
` //get a structure`
` Structure struct = structure;`
` //get the non-water HETATOM groups in the structure`
` List`<Group>` hets = struct.getHetGroups();`
` for (Group group : hets) {`
` System.out.println(group);`
` //for every Group in the list find all other groups in the structure within 4.00 Angstrom, not including waters`
` List`<Group>` fourAngstromShell = StructureTools.getGroupsWithinShell(struct, group, 4.00, false);`
` System.out.println("Groups within 4.00 Angstroms of " + group + ":");`
` for (Group fourAngstromgroup : fourAngstromShell) {`
` System.out.println(fourAngstromgroup);`
` `
` }`
` //find the inter-molecular bonds between a group and the surrounding groups `
` for (Bond bond : StructureTools.findBonds(group, fourAngstromShell)) {`
` System.out.println(bond);`
` }`
` }`
n.b. StructureTools.findBonds() is currently under development and will not give chemically correct answers. However, it will give very quick and dirty approximations based on distances.