semvec/pypi-packages huggingface dataset:
Flashflood 0.13.0
HTTP API server builder for chemical database workflow
License: MIT
Requires Python: >=3.6
Keywords: drug-discovery cheminformatics api-server workflow


Flashflood
================

Flashflood is a HTTP API server builder for chemical data analysis. Flashflood includes DAG workflow assistance for parallel processing of chemical structure, chemical properties, biochemical activity data. This enables to build web server which can be accessed by web application, Jupyter notebook and any other analysis platform via HTTP.


Example
================

Workflow samples are available at [flashflood-workspace-sample](https://github.com/mojaie/flashflood-workspace-sample)

```py
    from tornado.ioloop import IOLoop

    from flashflood.core.node import FuncNode
    from flashflood.core.workflow import Workflow
    from flashflood.node.reader.iterinput import IterInput


    def twice(x):
        return x * 2


    class TestWorkflow(Workflow):
        def __init__(self):
            super().__init__()
            self.output = Container()
            self.append(IterInput(range(100)))
            self.append(FuncNode(twice))
            self.append(ContainerWriter(output))


    if __name__ == '__main__':
        wf = TestWorkflow()
        task = Task(wf)
        IOLoop.current().run_sync(task.execute)
        print(wf.output.records)
```


Installation
--------------

### PyPI

```
pip3 install flashflood
```


### Anaconda

```
conda upgrade -n root conda
conda install -n root conda-build

conda skeleton pypi flashflood
conda build flashflood
conda install --use-local flashflood
```


Building workspace
---------------------

see [flashflood-workspace-sample](https://github.com/mojaie/flashflood-workspace-sample)



Documentation
-------------------

https://mojaie.github.io/flashflood



License
--------------

[MIT license](http://opensource.org/licenses/MIT)



Copyright
--------------

(C) 2014-2018 Seiji Matsuoka
Chorus 0.9.0
Simple chemical structure modeling toolkit
License: MIT
Requires Python: >=3.5
Keywords: molecule-modeling cheminformatics


Chorus
===================================================

**Chorus** is a simple chemical structure modeling toolkit.



Installation
-------------

### PyPI

```
pip3 install chorus
```


### Anaconda

Distributing conda package is work in progress.

```
conda upgrade -n root conda
conda install -n root conda-build

conda skeleton pypi chorus
conda build chorus
conda install --use-local chorus
```


Features
----------

- Structure image export (PNG)
  <img src="img/demo.png" width="300"/>

- Structure image export (SVG)
  <img src="img/demo.svg" width="300"/>

- Import from/export to .sdf, .mol
- Import from/export to RDKit molecule
- Molecular property calculation (MW, Chemical formula)
- Descriptors

  - H-bond donor/acceptor
  - Wildman-Crippen logP
  - Aromaticity

- Molecule graph topology (ring, scaffold, connectivity)
- Sub(super)structure search
- MCS with diameter restriction (MCS-DR) and graph-based local similarity (GLS)



Features (WIP)
-------------------------------

- Functional group descriptors
- Markush structue
- SMILES and 2D coordinate generation



Features (will never be implemented)
-------------------------------------

- Python 2 compatibility
- Fingerprint similarity
- And many of the features already available in RDKit



API Documentation
------------------------

https://mojaie.github.io/chorus



License
-------------

[MIT license](http://opensource.org/licenses/MIT)

See [chorus/resources/README.md](https://github.com/mojaie/chorus/tree/master/chorus/resources) for license details of sample dataset resources.



Copyright
--------------

(C) 2014-2017 Seiji Matsuoka