- <init>
Create a predicate for checking mappings between a provided query and target.
- apply
Is the mapping of the stereochemistry in the query preserved in the target.
- checkGeometric
Verify the geometric stereochemistry (cis/trans) of the double bond u1=u2 is
preserved in the target
- checkTetrahedral
Verify the tetrahedral stereochemistry (clockwise/anticlockwise) of atom u is
preserved in the targe
- findHydrogen
Given an array of atoms, find the first hydrogen atom.
- indexAtoms
Create an index of atoms for the provided container.
- indexElements
Index the stereo elements of the container into the the elements and types
arrays. The map is used f
- map
Transforms the neighbors us adjacent to u into the target indices using the
mapping mapping. The tra
- neighbors
Access the neighbors of element as their indices.
- parity
Get the parity (-1,+1) of the tetrahedral configuration.
- permutationParity
Compute the permutation parity of the values vs. The parity is whether we need
to do an odd or even