Metadata-Version: 2.1
Name: ppchemistrysdk-cli
Version: 0.1.0
Summary: 
Author: Eike Caldeweyher
Author-email: e.caldeweyher@gmail.com
Requires-Python: >=3.8,<4.0
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Requires-Dist: numpy (>=1.22.4,<2.0.0)
Requires-Dist: typer[all] (>=0.4.1,<0.5.0)
Description-Content-Type: text/markdown

# `ppchemistrysdk-cli`

Command-line interface for the PPChemistrySDK python package.

**Usage**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ 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**:

```console
$ ppchemistrysdk-cli weight [OPTIONS] SMILES
```

**Arguments**:

* `SMILES`: [required]

**Options**:

* `--help`: Show this message and exit.

