Crate gchemol_readwrite
Source pub use crate::formats::describe_backends;
- formats
- prelude
- Template
- Template rendering using minijinja
- find_files
- Recursively find all files in
root dir with given file name
matching regex pattern. If not recursive, only files in
root dir will be returned. - guess_format_from_path
- Guess chemical file format from
path - read
- Read an iterator over
Molecule from file.
file format will be determined according to the path - read_all
- Read all molecules into a Vec from
path. - read_from
- Read molecules from readable source in specific chemical file format.
- to_json
- Convert molecule to json string ready for template rendering
- to_json_value
- Convert molecule to json Value data structure for template rendering
- write
- Write molecules into path. File format will be determined according to the
path
- write_format
- Write molecules into path in specific chemical file format.