Sum algorithm for programming, steps of the

Appendix. Steps of the sum algorithm in detail sufficient for programming. 

Calculate the initial canonical values for all the atoms by copying the first 32 bits of each connection table row and shifting right two bits to eliminate the chirality information. 

Make a list of all pairs of atoms which are equivalent in their third canonical values as well as their first canonical values. Call the list S, for Suspected equivalent pairs. 

Calculate the next set of canonical values for all the atoms. Then examine the list S of suspected equivalent pairs of atoms and check to see if their latest canonical values are still the same. If the canonical values are now different remove the pair from S. If S is not empty then go back to the beginning 

If all the pairs of S are still equivalent then go to step 7. Otherwise remove the inequivalent pairs from S and continue to calculate stereochemical canonical values and check for inequivalences of pairs in S until the length of S no longer decreases. 

---

See also in sourсe #XX -- [ ]

---