CML Writer¶
| Item | Value |
|---|---|
| Format ID | cml |
| Extensions | .cml |
| Read | No |
| Write | Yes |
| Registry role | File writer, frame writer |
| Data level | Graph |
Chemical Markup Language writer backed by RDKit or OpenBabel molecule rendering.
Download the shared ORCA example, then run:
Python
from molop import AutoParser
frame = AutoParser("water_mp2.out", n_jobs=1)[0][-1]
cml_text = frame.format_transform("cml")
print(cml_text.splitlines()[0])
No CML reader is currently registered.
| Feature | Support | Scope | Limits |
|---|---|---|---|
| File and frame writer | Supported | Selected-frame file rendering, negative frame index selection, separate selected-frame blocks, and single-frame rendering through the registry. | No CML reader is registered. |
| Rendering engines and validation | Supported | RDKit-backed default rendering, OpenBabel-backed rendering, frame-less file rejection, and unsupported-engine diagnostics. | Requires a recoverable RDKit or OpenBabel molecule; arbitrary XML/CML source preservation is not covered. |