<commit_before># Kripo DB

[![Build Status](https://travis-ci.org/3D-e-Chem/kripodb.svg?branch=master)](https://travis-ci.org/3D-e-Chem/kripodb)
[![Codacy Badge](https://api.codacy.com/project/badge/grade/4878758675a0402bb75019672fa6e45c)](https://www.codacy.com/app/NLeSC/kripodb)
[![Codacy Badge](https://api.codacy.com/project/badge/coverage/4878758675a0402bb75019672fa6e45c)](https://www.codacy.com/app/NLeSC/kripodb)

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see [reference](http://dx.doi.org/10.1186/1758-2946-6-S1-O26) for more information.

# Install

Requirements:

* rdkit, http://rdkit.org, to read SDF files and generate smile strings from molecules

```
pip install -U setuptools
pip install numpy
python setup.py develop
```

# Usage

To see available commands
```
kripodb --help
```

## Create all<commit_msg>Added libhdf5 headers as requirement<commit_after># Kripo DB

[![Build Status](https://travis-ci.org/3D-e-Chem/kripodb.svg?branch=master)](https://travis-ci.org/3D-e-Chem/kripodb)
[![Codacy Badge](https://api.codacy.com/project/badge/grade/4878758675a0402bb75019672fa6e45c)](https://www.codacy.com/app/NLeSC/kripodb)
[![Codacy Badge](https://api.codacy.com/project/badge/coverage/4878758675a0402bb75019672fa6e45c)](https://www.codacy.com/app/NLeSC/kripodb)

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see [reference](http://dx.doi.org/10.1186/1758-2946-6-S1-O26) for more information.

# Install

Requirements:

* rdkit, http://rdkit.org, to read SDF files and generate smile strings from molecules
* libhdf5 headers, to read/write distance matrix in hdf5 format

```
pip install -U setuptools
pip install numpy
python setup.py develop
```

# Usage

To see available commands
```
kripodb --help
```

## Create all
{'fraction_non_alphanumeric': 0.1396187532199897, 'fraction_numerical': 0.07367336424523442, 'mean_word_length': 5.1069182389937104, 'pattern_counts': {'":': 0, '<': 3, '<?xml version=': 0, '>': 3, 'https://': 12, 'lorem ipsum': 0, 'www.': 4, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'dir': 'git-commits-cleaned', 'id': '31402', 'n_tokens_mistral': 823, 'n_tokens_neox': 712, 'n_words': 146}