Extract Chemical Formula from CIF Content

Extracts the chemical sum formula (e.g., from _chemical_formula_sum).

Usage

extract_chemical_formula(cif_content)

Arguments

cif_content

A data.table containing the lines of a CIF file.

Value

A character string of the chemical formula, or NA if not found.

See also

Other extractors: extract_atomic_coordinates(), extract_database_code(), extract_space_group_name(), extract_space_group_number(), extract_structure_type(), extract_symmetry_operations(), extract_unit_cell_metrics()

Examples

cif_path <- system.file("extdata", "1590946.cif", package = "crystract")
if (file.exists(cif_path)) {
  cif_content <- read_cif_files(cif_path)[[1]]
  extract_chemical_formula(cif_content)
}
#> [1] "Si1 Sr2"