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ppchemistrysdk-cli
Command-line interface for the PPChemistrySDK python package.
Usage:
$ ppchemistrysdk-cli [OPTIONS] COMMAND [ARGS]...
Options:
--install-completion: Install completion for the current shell.--show-completion: Show completion for the current shell, to copy it or customize the installation.--help: Show this message and exit.
Commands:
acceptors: Get number of acceptors from a SMILES string.alogp: Get molecular alogP from a SMILES string.composition: Get the molecular composition from a SMILES...donors: Get number of donors from a SMILES string.formula: Get the moelcular formular from a SMILES...gasteiger-charges: Get the atomic Gasteiger partial charges from...inchi-key: Get InChI key from a SMILES string.lipinski-acceptors: Get number of Lipinski acceptors from a...lipinski-donors: Get number of Lipinski donors from a SMILES...lipinski-violations: Get number of Lipinski violations from a...mass: Get the molecular mass from a SMILES string.nema-key: Get Nema key from a SMILES string.ref: Get molecular reference from a SMILES string.rotational-bonds: Get number of rotational bonds from a SMILES...surface: Get the molecular surface from a SMILES...volume: Get the molecular volume from a SMILES...weight: Get the molecular weight from a SMILES...
ppchemistrysdk-cli acceptors
Get number of acceptors from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Number of acceptors.
Usage:
$ ppchemistrysdk-cli acceptors [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli alogp
Get molecular alogP from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Molecular alogP.
Usage:
$ ppchemistrysdk-cli alogp [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli composition
Get the molecular composition from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Molecular composition.
Usage:
$ ppchemistrysdk-cli composition [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli donors
Get number of donors from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Number of donors.
Usage:
$ ppchemistrysdk-cli donors [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli formula
Get the moelcular formular from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Molecular formular.
Usage:
$ ppchemistrysdk-cli formula [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli gasteiger-charges
Get the atomic Gasteiger partial charges from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Atomic Gasteiger partial charges.
Usage:
$ ppchemistrysdk-cli gasteiger-charges [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli inchi-key
Get InChI key from a SMILES string.
Args: smiles: SMILES string (str)
Returns: InChI key.
Usage:
$ ppchemistrysdk-cli inchi-key [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli lipinski-acceptors
Get number of Lipinski acceptors from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Number of Lipinski acceptors.
Usage:
$ ppchemistrysdk-cli lipinski-acceptors [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli lipinski-donors
Get number of Lipinski donors from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Number of Lipinski donors.
Usage:
$ ppchemistrysdk-cli lipinski-donors [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli lipinski-violations
Get number of Lipinski violations from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Number of Lipinski violations.
Usage:
$ ppchemistrysdk-cli lipinski-violations [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli mass
Get the molecular mass from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Molecular mass.
Usage:
$ ppchemistrysdk-cli mass [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli nema-key
Get Nema key from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Nema key.
Usage:
$ ppchemistrysdk-cli nema-key [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli ref
Get molecular reference from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Molecular reference.
Usage:
$ ppchemistrysdk-cli ref [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli rotational-bonds
Get number of rotational bonds from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Number of rotational bonds.
Usage:
$ ppchemistrysdk-cli rotational-bonds [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli surface
Get the molecular surface from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Molecular surface.
Usage:
$ ppchemistrysdk-cli surface [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli volume
Get the molecular volume from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Molecular volume.
Usage:
$ ppchemistrysdk-cli volume [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
ppchemistrysdk-cli weight
Get the molecular weight from a SMILES string.
Args: smiles: SMILES string (str)
Returns: Molecular weight.
Usage:
$ ppchemistrysdk-cli weight [OPTIONS] SMILES
Arguments:
SMILES: [required]
Options:
--help: Show this message and exit.
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