table of contents
SMI_ISOMORPHISM(1) | User Commands | SMI_ISOMORPHISM(1) |
NAME¶
smi_isomorphism - detect isomorphism between SMILES
DESCRIPTION¶
USAGE
- smi_isomorphism [<args>] [<files>]
DESCRIPTION
- smi_isomorphism reads in files with three tab-separated columns:
- <ID> <SMILES_1> <SMILES_2>
- The program then attempts to detect isomorphism between <SMILES_1> and<SMILES_2> on each line. If immediate isomorphism is not detected,step-by-step simplifications are performed in order to lead bothSMILES to isomorphism.
OPTIONS
- --check-isomorphism
- perform an extra isomorphism check on molecularentities detected as isomorphic by comparingtheir canonical representations
- --help
- print usage message and exit
July 2023 | smi_isomorphism 0.2.0+dfsg1 |