Closed bieniekmateusz closed 2 years ago
We currently exclude rings but the molecule might leave very few atoms after that. For example these molecules: https://github.com/rdkit/rdkit/issues/1585
In this case removing initially the rings might restrict the search space too much.
One potential solution to this is to revert to the full search when some threshold is met.
This is an extension to the optimisation #107
We currently exclude rings but the molecule might leave very few atoms after that. For example these molecules: https://github.com/rdkit/rdkit/issues/1585
In this case removing initially the rings might restrict the search space too much.
One potential solution to this is to revert to the full search when some threshold is met.
This is an extension to the optimisation #107