sdf-to-smi - convert SDF to SMILES
USAGE
- sdf-to-smi [<args>] [<files>]
DESCRIPTION
- sdf-to-smi converts SDF files into SMILES.
OPTIONS
- --convert-type-8-bonds-to-covalent
- convert all type 8 bonds to single covalent bonds
- --ignore-flat-tetrahedra
- when considering tetrahedral chiral centers, ignore flat tetrahedra (based
on volume threshold) [default]
- --require-tetrahedral-angles
- when considering tetrahedral chiral centers, ignore tetrahedra with
average bond angle far from 109.5 degrees
- --planarity-threshold
NUM
- planarity volume threshold in cubic angstroms; tetrahedra with chiral
volume less or equal to the given one will be understood as flat [default:
1e-06]
- --normalise-vectors
- normalise vectors used for chiral volume calculation
- --help
- print usage message and exit