Adds a method to MolMDP compute the parents of a given molecule.
mdp.parents(mol) returns a list of tuples (m, (blockidx, stemidx)) such that, when mdp.molecule == m calling mdp.add_block(blockidx, stemidx) yields that mdp.molecule == mol. In other words, mol is reconstructed by applying the action (blockidx, stemidx) on m.
Note that due to block attachment symmetry (there are many was to attach to a new block), some blockidxs translation is necessary. As such, mol is not exactly reconstructed in the block-space. The block indices of the BlockMoleculeData instance might differ between mol and the reconstructed molecule, but their atom-graph or RDkit Mol representation will be exactly equivalent.
Adds a method to MolMDP compute the
parentsof a given molecule.mdp.parents(mol)returns a list of tuples(m, (blockidx, stemidx))such that, whenmdp.molecule == mcallingmdp.add_block(blockidx, stemidx)yields thatmdp.molecule == mol. In other words,molis reconstructed by applying the action(blockidx, stemidx)onm.Note that due to block attachment symmetry (there are many was to attach to a new block), some
blockidxstranslation is necessary. As such,molis not exactly reconstructed in the block-space. The block indices of the BlockMoleculeData instance might differ betweenmoland the reconstructed molecule, but their atom-graph or RDkit Mol representation will be exactly equivalent.