Paolo Tosco
Paolo Tosco
@greglandrum OK, I'll do some cleanup and ping you when done.
@greglandrum OK, I have extracted the last chunk of code into a separate PR (#7749). Once that one will be merged, this one should have no conflicts and hence be...
@greglandrum As far as I can see, only the changes to `RDValue.cpp` and `RDValue.h` were unrelated, and they were still displayed in the web UI because I had not merged...
@greglandrum Ah, I think I figured out - I guess you refer to the atom and bond multimap support, which in my head are linked to the RGD work but...
@greglandrum I have extracted the code I mentioned into #7787; I'll fix the conflicts here once #7787 is merged.
@greglandrum I think I should have addressed all points.
@Acylation You may want to look at how I deal with this in `rdkit-structure-renderer`. There are several examples of plain HTML pages that bootstrap themselves by loading the bundle through...
@MichelML It isn't. SubstructLibrary only retrieves molecule that contain the specified substructure, using pattern fingerprints as a pre-filter to improve performance. Currently `rdkit-js` has no functionality for similarity searches.
@markarchibald You are right about deuterium and tritium - `JSMol::remove_hs()` calls `MolOps::removeAllHs()` which will remove ALL hydrogens, including isotopic ones. I will add an optional flag to enable retaining isotopic...
`get_mol` currently takes SMILES, CXSMILES and CTAB strings as input, not PDB strings.