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.