Guillaume Fraux

Read support was added in fa765406b029f4c060722105b49c7a5df714fe3d and cff294c6ebcbddadd6ef36b1d6dfba668f347280. Leaving this open for write support.

It appears that CIF files are a written using the STAR (Self-defining Text Archive and Retrieval) file format, using a subset of the STAR rules. The mmCIF is a subset...

Whow, that's great ! I started writting a CIF parser ([here](https://github.com/chemfiles/cifxx)), but never finished it ... Do you implement the whole CIF grammar ? I would like to use it...

I agree GEMMI looks nice and is pretty fast! I have two concerns with bringing it as a dependency: - the license it uses (MPL) is not as permissive as...

Then the quickest way to get this integrated in chemfiles would be to add the molfile plugin in https://github.com/chemfiles/molfiles/, and bind it in https://github.com/chemfiles/chemfiles/blob/7d744d67e8bc7245613534a2a303aac9d836eb5e/src/formats/Molfile.cpp. The resulting code would have all...

> I think the bonds are missing because they do not appear in the atom list at https://github.com/chemfiles/chemfiles/blob/master/src/pdb_connectivity.cpp#L15-L29. The C-terminal OXT does appear. H2 does appear as it is in...

So, I am not really familiar with InChI: I've heard of it, but never used it, or even seen an InChI string ... I definitively think that having InChI support...

Ok, thanks for elaborating ! What do you think of a solution using in memory files, like #187 ? This would solve the same problem while being more generic. The...

For Stereo0D, would it be possible to choose to use it if all atomic positions are set to 0 in the frame ? Then you can easily create the `int...

But you need to set the flags on bonds, right ? This would need to be stored somewhere, either as bond types or as bonds "properties"?