Represents a chemical molecule as a symbolic expression of atoms and bonds.
與 .wl 參考的差異： `Molecule` residues
Molecule[{atom1, atom2, …}, {bond1, bond2, …}]
Molecule[name]
Molecule["water"]
→ Molecule[{O, H, H}, {Bond[{1, 2}, Single], Bond[{1, 3}, Single]}, {}]Molecule["C=O"]
→ Molecule[{C, O}, {Bond[{1, 2}, Double]}, {}]Molecule[{"C", "O"}, {Bond[{1, 2}, "Single"]}]
→ Molecule[{C, O}, {Bond[{1, 2}, Single]}, {}]Molecule["[NH4+]"]
→ Molecule[{Atom[N, FormalCharge -> 1, HydrogenCount -> 4]}, {}, {}]MoleculeQ[Molecule["ethanol"]]
→ TrueMoleculeQ[5]
→ FalseAtomList[Molecule["methane"]]
→ {Atom[C], Atom[H], Atom[H], Atom[H], Atom[H]}BondList[Molecule["ammonia"]]
→ {Bond[{1, 2}, Single], Bond[{1, 3}, Single], Bond[{1, 4}, Single]}BondQ[Molecule["CCO"], Bond[{2, 1}]]
→ TrueBondQ[Molecule["CCO"], Bond[{1, 4}]]
→ TrueBondQ[Molecule["CCO"], Bond[{1, 3}]]
→ FalseBondQ[Molecule["c1ccccc1"], Bond[{1, 2}, "Aromatic"]]
→ True- AtomCoordinates — default Automatic
- IncludeAromaticBonds — default True
- MetaInformation — default < | | >
- StereochemistryElements — default None
- AtomDiagramCoordinates — default Automatic
- ValenceFilling — default Automatic