Crate chelate

Modules

atom

cif

Functions for parsing CIF files Multiple types of CIF files are supported:

mol

Functions for parsing MDL MOL files (chemical/x-mdl-molfile) Documentation can be found here: https://en.wikipedia.org/wiki/Chemical_table_file#Molfile

mol2

Functions for parsing TRIPOS MOL2 files (TRIPOS now is Certara) (chemical/x-mol2) Native format of the SYBYL cheminformatics application. The MOL2 Format is documented here https://paulbourke.net/dataformats/mol2/

pdb

Functions for parsing PDB files (chemical/x-pdb) The PDB file format is documented here https://www.wwpdb.org/documentation/file-format-content/format33/v3.3.html

xyz

Functions for parsing XYZ files (chemical/x-xyz) XYZ format is the simplest file format just containing an atom symbol and XYZ cartesian coordinates Documentation can be found here https://en.wikipedia.org/wiki/XYZ_file_format

Enums

FileType

Enum to declare one of the supported chemical filetypes

Functions

from_file

Parses a file based on the FileType and returns a vector of Atom and a vector of Bond objects.

molecule_from_file

Parses a file based on the FileType and returns a Molecule type.

parse

Parses a file based on the FileType and returns a vector of Atom and a vector of Bond objects.