Supported Formats¶
MolOP supports a variety of chemical file formats for reading and writing. The following table summarizes the built-in support:
| Format ID | Typical Extensions | Read | Write | Notes |
|---|---|---|---|---|
g16log |
.log, .out, .g16, .gal, .irc |
Yes | No | Gaussian 16 output files. |
xyz |
.xyz |
Yes | Yes | Standard XYZ coordinate files. |
sdf |
.sdf, .sd, .mol |
Yes | Yes | MDL Structure-Data File. |
smi |
.smi, .txt |
Yes | Yes | SMILES strings. |
gjf |
.gjf, .gif, .com, .gau, .gjc |
Yes | Yes | Gaussian input files. |
orcainp |
.inp |
Yes | Yes | ORCA input files. |
cml |
.cml |
No | Yes | Chemical Markup Language. |
Note
This format support checklist will be updated over time as new formats are added.