AtomDiagramCoordinates
is an option for Molecule and related functions that specifies the two-dimensional coordinates of the atoms.
Details
- AtomDiagramCoordinates->Automatic specifies that the coordinates should be computed when needed.
- AtomDiagramCoordinates->pts uses pts to place the atoms.
- Use MoleculeValue[mol,"AtomDiagramCoordinates"] to retrieve 2D coordinates for the molecule mol.
Examples
Basic Examples (2)
Create a molecule with specified diagram coordinates:
Molecule[{"F", "C", "I", "Br", "Cl"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 5}, "Single"]}, StereochemistryElements -> {2 -> "R"}, AtomDiagramCoordinates -> {{-0.87, -0.64}, {0., -0.15}, {0.5, 0.72}, {-0.5, 0.72}, {0.86, -0.65}}]Use MoleculeValue to retrieve the coordinates:
MoleculeValue[%, "AtomDiagramCoordinates"]Create a molecule without specifying coordinates:
Molecule[{"F", "C", "I", "Br", "Cl"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{2, 5}, "Single"]}, StereochemistryElements -> {2 -> "R"}, AtomDiagramCoordinates -> Automatic]Use MoleculeValue to retrieve the coordinates:
MoleculeValue[%, "AtomDiagramCoordinates"]Text
Wolfram Research (2019), AtomDiagramCoordinates, Wolfram Language function, https://reference.wolfram.com/language/ref/AtomDiagramCoordinates.html.
CMS
Wolfram Language. 2019. "AtomDiagramCoordinates." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/AtomDiagramCoordinates.html.
APA
Wolfram Language. (2019). AtomDiagramCoordinates. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/AtomDiagramCoordinates.html