I want to know what is the officially used file extension for files containing SMILES and SMARTS strings. Somewhere I see .SMI/.SMA and somewhere its the full .SMILES/.SMARTS.
I don't think I've ever seen anything proposed as "official," though I admit I don't use Daylight's official toolkit.
Open Babel accepts:
- .can (ideally canonical SMILES, but that matters more for writing, not reading)
I haven't seen many SMARTS files, but I would suspect both .sma and .smarts are out there "in the wild."
Slightly beside the point, but here is what Daylight says:
The "chemical" MIME type, championed by H. Rzepa of Imperial College, London, is (hopefully) nearing ratification. Should this happen, SMILES will almost certainly appear as MIME subtype, i.e., the MIME type: chemical/smiles. Until that blessed day, the IETF recommendation is to use something like application/x-smiles or x-chemical/x-smiles.