Andrius Merkys
Andrius Merkys
For some queries the server timeouts, but `wdq` dies with rather obscure message about failure to parse JSON. Failcase: ```sparql SELECT ?item ?smiles ?itemLabel WHERE { ?item wdt:P31 wd:Q11173 ....
SMILES+ specification uses `@` and `@@` to denote tetrahedral chirality. In some cases not all vertices of tetrahedron corresponds to atoms, but rather to lone pairs. Currently the specification does...
[Clark, 2011](https://pubs.acs.org/doi/pdf/10.1021/ci200488k) argues for introduction of zero-order bonds to ease the representation of non-organic compounds. This suggestion was directed at MDL format, but I believe it is also applicable to...
I have filed an issue https://github.com/timvdm/OpenSMILES/issues/8 requesting explanation of the polymers extension. Since OpenSMILES GitHub repository does not attract much attention, I would like to repeat it here too. Moreover,...
When building nanovg on Debian unstable with `-Werror=implicit-function-declaration` in `CFLAGS`, three of the examples fail to build due to undefined functions. It seems that `NANOVG_GLEW` definition is missing in Linux...
Multiple `SyntaxWarning`s are thrown from `test-suite/tools/parsers/parse_wpout.py` when running tests with Python 3.11, for example: ``` test-suite/tools/parsers/parse_wpout.py:16: SyntaxWarning: invalid escape sequence '\s' near_neigh_re = re.compile("^\s*\|\s+(\d+)\s+([\d\.]+)\s*(\d+)\s*") ```
This PR attempts to generalize #436 by allowing to define provider-specific data types. The following conditions for such data types apply: * Their values have to be expressed as string...
This PR addresses #437 by allowing fully-fledged filtering on relationships. Prior to it, filtering was allowed, but only on `id` and `meta.description` of relationships. Now all properties of related entries...
During workshop discussions, @giovannipizzi suggested introducing a means to specify how files are related to calculations entries. This PR introduces `meta.role` field to specify whether an attached file is input...
OPTIMADE property definitions defines `compatibility` field to specify IRIs for compatible (interconvertable) units. During the workshop it has been suggested that there should be a means to also specify IRIs...