Lukas Turcani
Lukas Turcani
Looks like the `rdkit` pypi repository is getting changed from https://pypi.org/project/rdkit-pypi/ to https://pypi.org/project/rdkit/ , as specified in https://github.com/rdkit/rdkit/pull/5373. Probably worth waiting a bit though to make sure the new location...
Add a mutation function which allows the user to specify a query molecule, which should match a single atom, and a replacement atom. The mutation function should substitute the atom...
At the moment, when a Cyclic topology is constructed, the bulk of the StructUnits falls within the ring. It would be nice if the user could control if the bulk...
Atm, to get dative bonds to work, a special bond order is used. It would probably be better if bond order was simply replaced with bond type, which could be...
It would be nice to add a mutation function which allows the user to specify a query molecule, and a replacement molecule and replace the substructure matched by the query...
The basic examples in the docs should probably have an example of using `MoleculeMongoDb` and `ConstructedMoleculeMongoDb` with two different position matrix collections, one for unoptimized geometries and one for optimized...
It would be nice if the user could fine-tune the scale of a topology graph on a per instance basis. For example ```python import stk bb = stk.BuildingBlock('BrCCBr', [stk.BromoFactory()]) polymer...
I re-opened #250 for this. Basically, I do not like using `None` to indicate an expected failure in the `Mutator.mutate()` method because it loses a lot of information. For example,...