Richard Apodaca
Richard Apodaca
Please feel free to create PRs and merge the code.
This is interesting because I was considering support for RDfile myself. One thing I didn't see was a controlled vocabulary for `DTYPE`. The spec (p 79) says only that the...
`element: None` could be used for systems (like SMILES) that have the notion of optional elements. It could also be used for cases, aside from specific serialization formats, in which...
Thanks! As you can see it's early days. Fingerprints and substructure search would both be useful. I was also thinking that it might be useful to get some basic tooling...
I'm curious - aside from the issue metal complexes, why was RDKit removed?
A possibly less suitable option would be to run TUCAN on a server and expose the interface through a browser. See also [Running InChI Anywhere with WebAssembly](https://depth-first.com/articles/2021/03/25/running-inchi-anywhere-with-webassembly/) for an overview...
The spec is silent on the issue of number format for coordinates. It doesn't follow the "Fortran format" convention for decimal values in the header. Still, no example in any...
Something like this is worth looking into and could lead to some very interesting scenarios. Anything that adds to gameplay and differentiates from Minecraft should be considered.
`mol_block_2` and `mol_block_3` are tickling the atomic valence (`vvv`) attribute. Setting it to anything other than 0 sets the valence to that value, and turns off implicit hydrogen detection, which...