3 ms·
Meh...it's more of a relic of a weird transition point when chemists had the tools to discover complete structures but didn't have the tools to communicate them
by jballanc 10y ago
Meh...it's more of a relic of a weird transition point when chemists had the tools to discover complete structures but didn't have the tools to communicate them robustly other than "in words". These days most non-trivial chemicals are described using their "common name" (e.g. Cholesterol), and if you need a robust way of communicating structure there's SMILES (e.g. C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C for Cholesterol).
Almost no one will attempt to parse SMILES for non-trivial molecules by hand, but almost every computational package can easily parse them.
- gleenn 10y agoThat's a tree based molecule language with the parens right? This must be for organic molecules mostly then because you can repeat atoms as in, i.e. crystal molecules?
- jballanc 10y agoSMILES is usable for any molecule (i.e. any compound with covalent bonds; crystals are generally not considered molecules), though it's most common use is for organic molecules. Parens indicate branching, and cycles are conceptually treated as branches that revisit the same atom twice.