Package: ppchemistrysdk-cli
ppchemistrysdk-cliCommand-line interface for the PPChemistrySDK python package.Usage:$ppchemistrysdk-cli[OPTIONS]COMMAND[ARGS]...Options:--install-completion: Install completion for the current shell.--show-completion: Show completion for the current shell, to copy it or customize the installation.--help: Show this message and exit.Commands:acceptors: Get number of acceptors from a SMILES string.alogp: Get molecular alogP from a SMILES string.composition: Get the molecular composition from a SMILES...donors: Get number of donors from a SMILES string.formula: Get the moelcular formular from a SMILES...gasteiger-charges: Get the atomic Gasteiger partial charges from...inchi-key: Get InChI key from a SMILES string.lipinski-acceptors: Get number of Lipinski acceptors from a...lipinski-donors: Get number of Lipinski donors from a SMILES...lipinski-violations: Get number of Lipinski violations from a...mass: Get the molecular mass from a SMILES string.nema-key: Get Nema key from a SMILES string.ref: Get molecular reference from a SMILES string.rotational-bonds: Get number of rotational bonds from a SMILES...surface: Get the molecular surface from a SMILES...volume: Get the molecular volume from a SMILES...weight: Get the molecular weight from a SMILES...ppchemistrysdk-cli acceptorsGet number of acceptors from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Number of acceptors.Usage:$ppchemistrysdk-cliacceptors[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli alogpGet molecular alogP from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Molecular alogP.Usage:$ppchemistrysdk-clialogp[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli compositionGet the molecular composition from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Molecular composition.Usage:$ppchemistrysdk-clicomposition[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli donorsGet number of donors from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Number of donors.Usage:$ppchemistrysdk-clidonors[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli formulaGet the moelcular formular from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Molecular formular.Usage:$ppchemistrysdk-cliformula[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli gasteiger-chargesGet the atomic Gasteiger partial charges from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Atomic Gasteiger partial charges.Usage:$ppchemistrysdk-cligasteiger-charges[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli inchi-keyGet InChI key from a SMILES string.Args:
smiles: SMILES string (str)Returns:
InChI key.Usage:$ppchemistrysdk-cliinchi-key[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli lipinski-acceptorsGet number of Lipinski acceptors from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Number of Lipinski acceptors.Usage:$ppchemistrysdk-clilipinski-acceptors[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli lipinski-donorsGet number of Lipinski donors from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Number of Lipinski donors.Usage:$ppchemistrysdk-clilipinski-donors[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli lipinski-violationsGet number of Lipinski violations from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Number of Lipinski violations.Usage:$ppchemistrysdk-clilipinski-violations[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli massGet the molecular mass from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Molecular mass.Usage:$ppchemistrysdk-climass[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli nema-keyGet Nema key from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Nema key.Usage:$ppchemistrysdk-clinema-key[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli refGet molecular reference from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Molecular reference.Usage:$ppchemistrysdk-cliref[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli rotational-bondsGet number of rotational bonds from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Number of rotational bonds.Usage:$ppchemistrysdk-clirotational-bonds[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli surfaceGet the molecular surface from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Molecular surface.Usage:$ppchemistrysdk-clisurface[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli volumeGet the molecular volume from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Molecular volume.Usage:$ppchemistrysdk-clivolume[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.ppchemistrysdk-cli weightGet the molecular weight from a SMILES string.Args:
smiles: SMILES string (str)Returns:
Molecular weight.Usage:$ppchemistrysdk-cliweight[OPTIONS]SMILESArguments:SMILES: [required]Options:--help: Show this message and exit.