Man page - cdksdf2smiles(1)

Packages contains this manual

Package:  smiles-scripts
apt-get install smiles-scripts

Manuals in package:
• cdkdepict(1)
• cdksdf2smiles(1)
• smi_isomorphism(1)
• sdf-to-smi(1)
• cdkcif2xyz(1)
• cdkcif2smiles(1)
• smi_canonicalise(1)
• cdkcif2sdf(1)
• cdkrecharge(1)
Documentations in package:
• smiles-scripts

Manual

CDKSDF2SMILES

NAME
DESCRIPTION
OPTIONS:

---

NAME

cdksdf2smiles - convert SDF to SMILES

DESCRIPTION

Convert SDF (MOL) files to SMILES strings.

USAGE

cdksdf2smiles < input.sdf cdksdf2smiles inputs*.sdf

OPTIONS:

-2 , --mdl2000-input

read MDL2000 format files (default)

-3 , --mdl3000-input

read MDL3000 format files

--cdk-electron-donation-model

use the CDK electron donation model (requires extra automatic atom type perception)

--daylight-electron-donation-model

use the Daylight el. donation model (default)

-a , --aromatic

output "aromatic" SMILES

-a- ,--not-aromatic

output "kekulised" SMILES

-h , --suppress-hydrogens

suppress explicit hydrogens (default)

-h- , --dont-suppress-hydrogens

leave explicit hydrogens

--version

Print program version and exit

--help

Print short help message (this message) and exit

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