Lester Hedges

Interesting, does using: ```python molecules.search("{element H}[0]") ``` abort immediately at the first match, or does it still do the complete search and just return the first item? Even though the...

Great. I think it would be good to have something like a `num_results` option, that will exit immediately when that many results have been found.

Hi there, > 'SearchResult' object has no attribute 'search' This is because when performing a search on the BioSimSpace objects you are getting back a `BioSimSpace._SireWrappers.SearchResult` object, which is a...

Many thanks for this. I'll try to take a closer look as soon as I get a chance.

Just to note, your PR seems related to [this](https://github.com/michellab/BioSimSpace/issues/191) previous issue/question. Here we performed a merge for a mutation by modifying the _mapping_, rather than the _merge_ function. Essentially, you...

Ah, yes, good point. The existing merge assumes a single residue and renames to `LIG` for consistency with what SOMD expects (although this isn't really needed). It makes sense that...

Thanks again for this, it will be a really useful addtion. I have a few comments questions: * Is there a need for both `mut_idx` and `roi`? At present it...

I've now fixed my local copy so that the old version of setting terms in the intrascale matrix works for both `test_merge` and `test_merge_roi`. (There was some inconsistency in the...

> I was considering a complete protein mutation solution (inserting and deleting of the amino acid involved) when I first wrote the code, in which case atom indexes should be...

Hi there, Just to say that it looks like this feature has been picked up by Exscientia [here](https://github.com/Exscientia/BioSimSpace/tree/feature-roi-merge). From the commits, it seems like a few of my suggestions have...